3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid

C20H22N2O7S — CID 108789701

IUPAC3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C20H22N2O7S/c1-28-17-9-8-15(12-18(17)29-2)30(26,27)22-10-4-7-16(22)19(23)21-14-6-3-5-13(11-14)20(24)25/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyTVOUMRBGOUIDAJ-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.19
Rot. Bonds7

About 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid

3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 108789701) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID108789701
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C20H22N2O7S/c1-28-17-9-8-15(12-18(17)29-2)30(26,27)22-10-4-7-16(22)19(23)21-14-6-3-5-13(11-14)20(24)25/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyTVOUMRBGOUIDAJ-UHFFFAOYSA-N
XLogP2.19
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic 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

ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 108802661
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1-(3,4-dimethoxyphenyl)sulfonyl-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 108789805
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716
1-(3,4-dimethoxyphenyl)sulfonyl-N-(4-methoxy-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789861
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25483977
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
CID 108789751
1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 108802609

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid (CID 108789701) is 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid is COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is TVOUMRBGOUIDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-28-17-9-8-15(12-18(17)29-2)30(26,27)22-10-4-7-16(22)19(23)21-14-6-3-5-13(11-14)20(24)25/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid?
3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 434.47 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 108789701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).