(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C13H16ClNO4S — CID 78923457

IUPAC(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H16ClNO4S/c1-9-7-11(14)4-5-12(9)20(18,19)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyLTTRVDPUTZEJLM-JTQLQIEISA-N
MW317.79 g/mol
LogP2.13
Rot. Bonds3

About (3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 78923457) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is (3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID78923457
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H16ClNO4S/c1-9-7-11(14)4-5-12(9)20(18,19)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyLTTRVDPUTZEJLM-JTQLQIEISA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
N-(2-aminoethyl)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971498
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030456
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 62358135
(3R)-N-(3-chloro-4-methylphenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396495
1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 120660318
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81320361
(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 126395837
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 104937173

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 78923457) is (3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1cc(Cl)ccc1S(=O)(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is LTTRVDPUTZEJLM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-9-7-11(14)4-5-12(9)20(18,19)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 317.79 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 78923457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).