3D structure for N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide (DB04513)

5681
  -OEChem-10051720363D

43 44  0     0  0  0  0  0  0999 V2000
   -5.9632    1.0470    1.3817 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.0036   -1.3194 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -2.3145   -1.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -0.4577   -2.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    0.1292   -0.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.2913   -0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    0.0479    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    0.5765    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    0.6772    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -0.1092    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539    0.1278    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -1.0183   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    0.0639   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581    0.8112    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.0283    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -2.1745    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    1.2352   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -1.1998    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -2.2652    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    1.0536    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    2.3004   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357    2.2097   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -1.0399    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    0.2321   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    1.6581    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    0.4228    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    0.5097    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    1.7631    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.1827    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.3000    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306   -0.9548    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    0.2838   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    1.1135   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839    1.8922    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546    0.6440    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -3.0234    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914    1.4055   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -1.3212    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -3.1653    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    3.2048   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    0.7178    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -0.7102   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232    3.0519   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04513

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IDEHCMNLNCJQST-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2

> <INCHI_KEY>
IDEHCMNLNCJQST-UHFFFAOYSA-N

> <FORMULA>
C16H21ClN2O2S

> <MOLECULAR_WEIGHT>
340.868

> <EXACT_MASS>
340.101226323

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976884061835368

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11793511315746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.4452638349651328

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.721942028909464

> <JCHEM_PKA_STRONGEST_BASIC>
10.378406946930706

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
91.02940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide (DB04513)

Structure for N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide (DB04513)