(3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine

C16H20ClN3O2S — CID 164631228

IUPAC(3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](c2ccn(C)n2)C1
InChIInChI=1S/C16H20ClN3O2S/c1-12-5-6-14(17)10-16(12)23(21,22)20-8-3-4-13(11-20)15-7-9-19(2)18-15/h5-7,9-10,13H,3-4,8,11H2,1-2H3/t13-/m0/s1
InChIKeyAAMRBRKOYRAUGQ-ZDUSSCGKSA-N
MW353.88 g/mol
LogP2.95
Rot. Bonds3

About (3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine

(3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine (PubChem CID 164631228) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
PubChem CID164631228
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name(3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](c2ccn(C)n2)C1
InChIInChI=1S/C16H20ClN3O2S/c1-12-5-6-14(17)10-16(12)23(21,22)20-8-3-4-13(11-20)15-7-9-19(2)18-15/h5-7,9-10,13H,3-4,8,11H2,1-2H3/t13-/m0/s1
InChIKeyAAMRBRKOYRAUGQ-ZDUSSCGKSA-N
XLogP2.95
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 1510476
N-[(2-chlorophenyl)methyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 6466638
1-(2-chloro-4-fluorobenzyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6465363
1-(3-chlorobenzyl)-4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6467892
N-(5-chloro-2-methylphenyl)-4-pyrazol-1-ylbenzenesulfonamide
CID 20914766
5-chloro-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
CID 57402428
N-(5-chloro-2-methylphenyl)-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 6468093
N-(5-chloro-2-methylphenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 6470599
4-(4-Chlorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550442
4-(4-Chloro-3-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550886
4-(4-Chloro-2-fluorobenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551106
4-(4-Chloro-2-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551107

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine?
The IUPAC name of (3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine (CID 164631228) is (3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine.
What is the SMILES notation for (3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine?
The canonical SMILES for (3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine is Cc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](c2ccn(C)n2)C1.
What is the InChIKey of (3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine?
The InChIKey is AAMRBRKOYRAUGQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-12-5-6-14(17)10-16(12)23(21,22)20-8-3-4-13(11-20)15-7-9-19(2)18-15/h5-7,9-10,13H,3-4,8,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine?
(3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine has a molecular weight of 353.88 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine is sourced from PubChem (CID 164631228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).