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4-{N-[(4-cyclohexylphenyl)methyl]-2-(N-methyl-2,3,4,5,6-pentafluorobenzenesulfonamido)acetamido}-2-hydroxybenzoic acid

4-{N-[(4-cyclohexylphenyl)methyl]-2-(N-methyl-2,3,4,5,6-pentafluorobenzenesulfonamido)acetamido}-2-hydroxybenzoic acid

CAS: 1334493-07-0

Formula: C29H27F5N2O6S

SMILES: CN(CC(=O)N(CC1=CC=C(C=C1)C1CCCCC1)C1=CC=C(C(O)=O)C(O)=C1)S(=O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F

IUPAC: 4-{N-[(4-cyclohexylphenyl)methyl]-2-(N-methyl-2,3,4,5,6-pentafluorobenzenesulfonamido)acetamido}-2-hydroxybenzoic acid

InChI: InChI=1S/C29H27F5N2O6S/c1-35(43(41,42)28-26(33)24(31)23(30)25(32)27(28)34)15-22(38)36(19-11-12-20(29(39)40)21(37)13-19)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17,37H,2-6,14-15H2,1H3,(H,39,40)

Composition: C (55.59%), H (4.34%), F (15.16%), N (4.47%), O (15.32%), S (5.12%)

Molar Mass: 626.6

Atom Count: 70

Heavy Atom Count: 43

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 626.150998586
Formal Charge 0
FSP3 0.31
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey WNVSFFVDMUSXSX-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 146.61
Topological Polar Surface Area 115.22
Polarizability 55.31
Ring Count 4
Rotatable Bond Count 8

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