2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid

C20H16ClNO5S — CID 127031171

IUPAC2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(=O)n(Cc2ccccc2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H16ClNO5S/c21-17-10-14(11-19(23)24)12-22(20(17)25)13-15-6-4-5-9-18(15)28(26,27)16-7-2-1-3-8-16/h1-10,12H,11,13H2,(H,23,24)
InChIKeyFHBRXEDHBXYISA-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.01
Rot. Bonds6

About 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid

2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid (PubChem CID 127031171) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid
PubChem CID127031171
Molecular FormulaC20H16ClNO5S
Molecular Weight417.87 g/mol
Exact Mass417.04
IUPAC Name2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(=O)n(Cc2ccccc2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H16ClNO5S/c21-17-10-14(11-19(23)24)12-22(20(17)25)13-15-6-4-5-9-18(15)28(26,27)16-7-2-1-3-8-16/h1-10,12H,11,13H2,(H,23,24)
InChIKeyFHBRXEDHBXYISA-UHFFFAOYSA-N
XLogP3.01
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid
CID 68880717
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
2-(2-chlorophenyl)acetic acid;sulfuric acid
CID 158269272
2-[2-[4-(4-fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
1-[[2-(benzenesulfonyl)phenyl]methyl]-2-phenylhydrazine
CID 169385347
2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-2,6-dimethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 127033599
N,1-dibenzyl-5-chloro-6-oxopyridine-3-carboxamide
CID 1485997
1,2-bis(benzenesulfonyl)benzene
CID 19980733
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl]acetic acid
CID 127030244
2,6-dichloro-4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]phenol
CID 69012492
sodium;2-(2-chlorophenyl)acetic acid;hydride
CID 174699179
2-[1-benzyl-5-(benzylsulfanylmethyl)pyrrol-3-yl]acetic acid
CID 135008202

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid?
The IUPAC name of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid (CID 127031171) is 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid is O=C(O)Cc1cc(Cl)c(=O)n(Cc2ccccc2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid?
The InChIKey is FHBRXEDHBXYISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c21-17-10-14(11-19(23)24)12-22(20(17)25)13-15-6-4-5-9-18(15)28(26,27)16-7-2-1-3-8-16/h1-10,12H,11,13H2,(H,23,24).
What are the key properties of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid?
2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid has a molecular weight of 417.87 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-chloro-6-oxo-3-pyridinyl]acetic acid is sourced from PubChem (CID 127031171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).