(2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid

C24H22ClF2NO6S — CID 68568078

IUPAC(2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2Cc2c(F)cccc2F)[C@@H](C)C(=O)O)cc1OC
InChIInChI=1S/C24H22ClF2NO6S/c1-14(24(29)30)28(35(31,32)17-8-10-22(33-2)23(13-17)34-3)21-9-7-16(25)11-15(21)12-18-19(26)5-4-6-20(18)27/h4-11,13-14H,12H2,1-3H3,(H,29,30)/t14-/m0/s1
InChIKeyIDORVYAAFAWXPU-AWEZNQCLSA-N
MW525.96 g/mol
LogP4.89
Rot. Bonds9

About (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid

(2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid (PubChem CID 68568078) has the molecular formula C24H22ClF2NO6S and a molecular weight of 525.96 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid
PubChem CID68568078
Molecular FormulaC24H22ClF2NO6S
Molecular Weight525.96 g/mol
Exact Mass525.08
IUPAC Name(2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2Cc2c(F)cccc2F)[C@@H](C)C(=O)O)cc1OC
InChIInChI=1S/C24H22ClF2NO6S/c1-14(24(29)30)28(35(31,32)17-8-10-22(33-2)23(13-17)34-3)21-9-7-16(25)11-15(21)12-18-19(26)5-4-6-20(18)27/h4-11,13-14H,12H2,1-3H3,(H,29,30)/t14-/m0/s1
InChIKeyIDORVYAAFAWXPU-AWEZNQCLSA-N
XLogP4.89
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid (CID 68568078) is (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid is COc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2Cc2c(F)cccc2F)[C@@H](C)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid?
The InChIKey is IDORVYAAFAWXPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22ClF2NO6S/c1-14(24(29)30)28(35(31,32)17-8-10-22(33-2)23(13-17)34-3)21-9-7-16(25)11-15(21)12-18-19(26)5-4-6-20(18)27/h4-11,13-14H,12H2,1-3H3,(H,29,30)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid?
(2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid has a molecular weight of 525.96 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid is sourced from PubChem (CID 68568078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).