(3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid

C12H13ClFNO4S — CID 136580982

IUPAC(3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(S(=O)(=O)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C12H13ClFNO4S/c13-9-4-10(14)6-11(5-9)20(18,19)15-3-1-2-8(7-15)12(16)17/h4-6,8H,1-3,7H2,(H,16,17)/t8-/m0/s1
InChIKeyAUDUYKNCNNUCFU-QMMMGPOBSA-N
MW321.76 g/mol
LogP1.96
Rot. Bonds3

About (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid

(3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 136580982) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID136580982
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Name(3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(S(=O)(=O)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C12H13ClFNO4S/c13-9-4-10(14)6-11(5-9)20(18,19)15-3-1-2-8(7-15)12(16)17/h4-6,8H,1-3,7H2,(H,16,17)/t8-/m0/s1
InChIKeyAUDUYKNCNNUCFU-QMMMGPOBSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-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

(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
(3R)-1-(3,5-difluorophenyl)sulfonylpiperidine-3-carboxamide
CID 94017405
(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 104937173
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
[1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 24604852
1-(4-chlorophenyl)sulfonyl-N-(3,5-difluorophenyl)piperidine-3-carboxamide
CID 24626184
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 23607546
3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
CID 121146821
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid (CID 136580982) is (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(S(=O)(=O)c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is AUDUYKNCNNUCFU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c13-9-4-10(14)6-11(5-9)20(18,19)15-3-1-2-8(7-15)12(16)17/h4-6,8H,1-3,7H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid?
(3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 136580982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).