4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

C17H22ClN3O2S — CID 86704291

IUPAC4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O2S/c1-12-17(13(2)20-19-12)24(22,23)21-9-7-15(8-10-21)11-14-3-5-16(18)6-4-14/h3-6,15H,7-11H2,1-2H3,(H,19,20)
InChIKeyKJERPMGHBIDYES-UHFFFAOYSA-N
MW367.90 g/mol
LogP3.32
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 86704291) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID86704291
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O2S/c1-12-17(13(2)20-19-12)24(22,23)21-9-7-15(8-10-21)11-14-3-5-16(18)6-4-14/h3-6,15H,7-11H2,1-2H3,(H,19,20)
InChIKeyKJERPMGHBIDYES-UHFFFAOYSA-N
XLogP3.32
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 86704291) is 4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is KJERPMGHBIDYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S/c1-12-17(13(2)20-19-12)24(22,23)21-9-7-15(8-10-21)11-14-3-5-16(18)6-4-14/h3-6,15H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 367.90 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 86704291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).