1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid

C13H16ClNO4S — CID 122070195

IUPAC1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO4S/c14-11-5-3-4-10(8-11)9-20(18,19)15-7-2-1-6-12(15)13(16)17/h3-5,8,12H,1-2,6-7,9H2,(H,16,17)
InChIKeyKQQHUNSULUYCNV-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.11
Rot. Bonds4

About 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid

1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid (PubChem CID 122070195) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
PubChem CID122070195
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO4S/c14-11-5-3-4-10(8-11)9-20(18,19)15-7-2-1-6-12(15)13(16)17/h3-5,8,12H,1-2,6-7,9H2,(H,16,17)
InChIKeyKQQHUNSULUYCNV-UHFFFAOYSA-N
XLogP2.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-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

(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069646
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide
CID 61112035
1-[(3-chlorophenyl)methyl-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61416937
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
CID 110867520
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid (CID 122070195) is 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
The InChIKey is KQQHUNSULUYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-11-5-3-4-10(8-11)9-20(18,19)15-7-2-1-6-12(15)13(16)17/h3-5,8,12H,1-2,6-7,9H2,(H,16,17).
What are the key properties of 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid has a molecular weight of 317.79 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 122070195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).