4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid

C13H16ClNO4S — CID 22748532

IUPAC4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCN(S(=O)(=O)c2cc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C13H16ClNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(14)4-5-11(12)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyZGBOMBZGBRHEDA-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.46
Rot. Bonds3

About 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid

4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 22748532) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID22748532
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCN(S(=O)(=O)c2cc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C13H16ClNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(14)4-5-11(12)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyZGBOMBZGBRHEDA-UHFFFAOYSA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic 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

(3R)-1-(2,4-dichlorophenyl)sulfonyl-3-methylpiperidine
CID 27210471
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
3-fluoro-4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 79187207
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 154744307
[5-chloro-2-methyl-3-(3-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 82885080
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536952
5-(3-methylpiperidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 43149837
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107342987

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 22748532) is 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid is CC1CCCN(S(=O)(=O)c2cc(Cl)ccc2C(=O)O)C1.
What is the InChIKey of 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is ZGBOMBZGBRHEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(14)4-5-11(12)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid?
4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 22748532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).