2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C20H20FN3O3S — CID 69492013

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(Cc2ccccc2S(=O)(=O)N[C@@H]2CCCCNC2=O)c(F)c1
InChIInChI=1S/C20H20FN3O3S/c21-17-11-14(13-22)8-9-15(17)12-16-5-1-2-7-19(16)28(26,27)24-18-6-3-4-10-23-20(18)25/h1-2,5,7-9,11,18,24H,3-4,6,10,12H2,(H,23,25)/t18-/m1/s1
InChIKeyXWKUGKYPJQDIIA-GOSISDBHSA-N
MW401.46 g/mol
LogP2.24
Rot. Bonds5

About 2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 69492013) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID69492013
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(Cc2ccccc2S(=O)(=O)N[C@@H]2CCCCNC2=O)c(F)c1
InChIInChI=1S/C20H20FN3O3S/c21-17-11-14(13-22)8-9-15(17)12-16-5-1-2-7-19(16)28(26,27)24-18-6-3-4-10-23-20(18)25/h1-2,5,7-9,11,18,24H,3-4,6,10,12H2,(H,23,25)/t18-/m1/s1
InChIKeyXWKUGKYPJQDIIA-GOSISDBHSA-N
XLogP2.24
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 69492013) is 2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is N#Cc1ccc(Cc2ccccc2S(=O)(=O)N[C@@H]2CCCCNC2=O)c(F)c1.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is XWKUGKYPJQDIIA-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-17-11-14(13-22)8-9-15(17)12-16-5-1-2-7-19(16)28(26,27)24-18-6-3-4-10-23-20(18)25/h1-2,5,7-9,11,18,24H,3-4,6,10,12H2,(H,23,25)/t18-/m1/s1.
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 401.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 69492013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).