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

C24H22ClF2NO6S — CID 68568082

IUPAC2-[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(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)
InChIKeyIDORVYAAFAWXPU-UHFFFAOYSA-N
MW525.96 g/mol
LogP4.89
Rot. Bonds9

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

2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid (PubChem CID 68568082) has the molecular formula C24H22ClF2NO6S and a molecular weight of 525.96 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid
PubChem CID68568082
Molecular FormulaC24H22ClF2NO6S
Molecular Weight525.96 g/mol
Exact Mass525.08
IUPAC Name2-[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(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)
InChIKeyIDORVYAAFAWXPU-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid?
The IUPAC name of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid (CID 68568082) is 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid?
The canonical SMILES for 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(C)C(=O)O)cc1OC.
What is the InChIKey of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid?
The InChIKey is IDORVYAAFAWXPU-UHFFFAOYSA-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).
What are the key properties of 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid?
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 2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoic acid is sourced from PubChem (CID 68568082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).