Mrv2304 09152322102D          

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M  END
> <DATABASE_ID>
DB18302

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NC(=O)NS(=O)(=O)C1=CC(=CC=C1OC1=CC=CC(=C1)C1=CC=C(OC(F)F)C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H23F2N3O5S/c1-25(2,3)29-24(31)30-36(32,33)22-13-16(15-28)7-12-21(22)34-20-6-4-5-18(14-20)17-8-10-19(11-9-17)35-23(26)27/h4-14,23H,1-3H3,(H2,29,30,31)

> <INCHI_KEY>
RIIKDGPBTPECSW-UHFFFAOYSA-N

> <FORMULA>
C25H23F2N3O5S

> <MOLECULAR_WEIGHT>
515.53

> <EXACT_MASS>
515.132648353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.34061544627094587

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54176971021685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-tert-butyl-1-(5-cyano-2-{[4'-(difluoromethoxy)-[1,1'-biphenyl]-3-yl]oxy}benzenesulfonyl)urea

> <JCHEM_LOGP>
5.284670782333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.390829048815775

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.542370774494994

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2983653441915461

> <JCHEM_POLAR_SURFACE_AREA>
117.52000000000001

> <JCHEM_REFRACTIVITY>
128.73150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-tert-butyl-1-(5-cyano-2-{[4'-(difluoromethoxy)-[1,1'-biphenyl]-3-yl]oxy}benzenesulfonyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18302

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NTP-42

> <SYNONYMS>
Benzenesulfonamide, 5-cyano-2-((4'-(difluoromethoxy)(1,1'-biphenyl)-3-yl)oxy)-n-(((1,1-dimethylethyl)amino)carbonyl)-; N-(tert-butylcarbamoyl)-5-cyano-2-((4'-(difluoromethoxy)-(1,1'-biphenyl)-3-yl)oxy)benzenesulfonamide

$$$$