1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid

C13H17NO6S — CID 63031833

IUPAC1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C13H17NO6S/c1-19-11-4-3-10(7-12(11)20-2)21(17,18)14-6-5-9(8-14)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeySEHBPEOXYMADRK-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.80
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63031833) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID63031833
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C13H17NO6S/c1-19-11-4-3-10(7-12(11)20-2)21(17,18)14-6-5-9(8-14)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeySEHBPEOXYMADRK-UHFFFAOYSA-N
XLogP0.80
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic 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

(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
1-(3-methoxy-4-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 120681723
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584724
N-cyclopropyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6457392
1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068483
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 63031833) is 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is SEHBPEOXYMADRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-19-11-4-3-10(7-12(11)20-2)21(17,18)14-6-5-9(8-14)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).