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

C16H20ClN3O2S — CID 129357339

IUPAC(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](c2ccn(C)n2)C1
InChIInChI=1S/C16H20ClN3O2S/c1-12-14(17)6-3-7-16(12)23(21,22)20-9-4-5-13(11-20)15-8-10-19(2)18-15/h3,6-8,10,13H,4-5,9,11H2,1-2H3/t13-/m0/s1
InChIKeyPODQXWHANYUDGZ-ZDUSSCGKSA-N
MW353.88 g/mol
LogP2.95
Rot. Bonds3

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

(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine (PubChem CID 129357339) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
PubChem CID129357339
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](c2ccn(C)n2)C1
InChIInChI=1S/C16H20ClN3O2S/c1-12-14(17)6-3-7-16(12)23(21,22)20-9-4-5-13(11-20)15-8-10-19(2)18-15/h3,6-8,10,13H,4-5,9,11H2,1-2H3/t13-/m0/s1
InChIKeyPODQXWHANYUDGZ-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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine?
The IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine (CID 129357339) is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine.
What is the SMILES notation for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine?
The canonical SMILES for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine is Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](c2ccn(C)n2)C1.
What is the InChIKey of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine?
The InChIKey is PODQXWHANYUDGZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-12-14(17)6-3-7-16(12)23(21,22)20-9-4-5-13(11-20)15-8-10-19(2)18-15/h3,6-8,10,13H,4-5,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine?
(3S)-1-(3-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-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine is sourced from PubChem (CID 129357339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).