2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid

C20H19NO6S — CID 69418588

IUPAC2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2C=CC(c3ccccc3)C(CC(=O)O)C2=O)cc1
InChIInChI=1S/C20H19NO6S/c1-27-15-7-9-16(10-8-15)28(25,26)21-12-11-17(14-5-3-2-4-6-14)18(20(21)24)13-19(22)23/h2-12,17-18H,13H2,1H3,(H,22,23)
InChIKeyNDDINIZTFQIHIP-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.61
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid

2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid (PubChem CID 69418588) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid
PubChem CID69418588
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2C=CC(c3ccccc3)C(CC(=O)O)C2=O)cc1
InChIInChI=1S/C20H19NO6S/c1-27-15-7-9-16(10-8-15)28(25,26)21-12-11-17(14-5-3-2-4-6-14)18(20(21)24)13-19(22)23/h2-12,17-18H,13H2,1H3,(H,22,23)
InChIKeyNDDINIZTFQIHIP-UHFFFAOYSA-N
XLogP2.61
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid (CID 69418588) is 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid is COc1ccc(S(=O)(=O)N2C=CC(c3ccccc3)C(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid?
The InChIKey is NDDINIZTFQIHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-27-15-7-9-16(10-8-15)28(25,26)21-12-11-17(14-5-3-2-4-6-14)18(20(21)24)13-19(22)23/h2-12,17-18H,13H2,1H3,(H,22,23).
What are the key properties of 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid?
2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid has a molecular weight of 401.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetic acid is sourced from PubChem (CID 69418588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).