4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid

C21H20ClF3N2O5S — CID 151909307

About 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid

4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid (PubChem CID 151909307) has the molecular formula C21H20ClF3N2O5S and a molecular weight of 504.91 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid
• PubChem CID: 151909307
• Molecular Formula: C21H20ClF3N2O5S
• Molecular Weight: 504.91 g/mol
• Exact Mass: 504.07
• IUPAC Name: 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid
• SMILES: Cc1c(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)ccc(C(=O)O)c1F
• InChI: InChI=1S/C21H20ClF3N2O5S/c1-12-13(2-7-16(18(12)23)20(29)30)11-27(17-10-21(24,25)8-9-26-19(17)28)33(31,32)15-5-3-14(22)4-6-15/h2-7,17H,8-11H2,1H3,(H,26,28)(H,29,30)/t17-/m1/s1
• InChIKey: SUKLBWSZVFEYTD-QGZVFWFLSA-N
• XLogP: 3.59
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.91
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid?

The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid (CID 151909307) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid.

What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid?

The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid is Cc1c(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)ccc(C(=O)O)c1F.

What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid?

The InChIKey is SUKLBWSZVFEYTD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClF3N2O5S/c1-12-13(2-7-16(18(12)23)20(29)30)11-27(17-10-21(24,25)8-9-26-19(17)28)33(31,32)15-5-3-14(22)4-6-15/h2-7,17H,8-11H2,1H3,(H,26,28)(H,29,30)/t17-/m1/s1.

What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid?

4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid has a molecular weight of 504.91 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 151909307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).