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

C18H22ClN3O2S — CID 86580705

IUPAC4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCC(=C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN3O2S/c1-12(15-4-6-17(19)7-5-15)16-8-10-22(11-9-16)25(23,24)18-13(2)20-21-14(18)3/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKeyAIRJRZFTFLCUKL-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.94
Rot. Bonds3

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

4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 86580705) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID86580705
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCC(=C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN3O2S/c1-12(15-4-6-17(19)7-5-15)16-8-10-22(11-9-16)25(23,24)18-13(2)20-21-14(18)3/h4-7H,8-11H2,1-3H3,(H,20,21)
InChIKeyAIRJRZFTFLCUKL-UHFFFAOYSA-N
XLogP3.94
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 86580705) is 4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is CC(=C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is AIRJRZFTFLCUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-12(15-4-6-17(19)7-5-15)16-8-10-22(11-9-16)25(23,24)18-13(2)20-21-14(18)3/h4-7H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 379.91 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)ethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 86580705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).