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

C21H20ClF3N2O5S — CID 151909307

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid
SMILESCc1c(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)ccc(C(=O)O)c1F
InChIInChI=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
InChIKeySUKLBWSZVFEYTD-QGZVFWFLSA-N
MW504.91 g/mol
LogP3.59
Rot. Bonds6

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 Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid
PubChem CID151909307
Molecular FormulaC21H20ClF3N2O5S
Molecular Weight504.91 g/mol
Exact Mass504.07
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid
SMILESCc1c(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)ccc(C(=O)O)c1F
InChIInChI=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
InChIKeySUKLBWSZVFEYTD-QGZVFWFLSA-N
XLogP3.59
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.91
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).