1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid

C13H16ClNO4S — CID 43361310

IUPAC1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-9-8-10(14)5-6-12(9)20(18,19)15-7-3-2-4-11(15)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)
InChIKeyPBKMYFCSQLMBGL-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.28
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid

1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 43361310) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID43361310
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-9-8-10(14)5-6-12(9)20(18,19)15-7-3-2-4-11(15)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)
InChIKeyPBKMYFCSQLMBGL-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860
1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
CID 64559200
1-(4-chloro-2-methylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 47305063
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60956507
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid (CID 43361310) is 1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid is Cc1cc(Cl)ccc1S(=O)(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is PBKMYFCSQLMBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-9-8-10(14)5-6-12(9)20(18,19)15-7-3-2-4-11(15)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 317.79 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 43361310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).