1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine

C20H22N4O2S — CID 91919500

IUPAC1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESO=S(=O)(c1ccccc1)N1CCC(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C20H22N4O2S/c25-27(26,19-9-5-2-6-10-19)23-13-11-17(12-14-23)15-20-22-21-16-24(20)18-7-3-1-4-8-18/h1-10,16-17H,11-15H2
InChIKeyGJDCCBKSCCHEFI-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.91
Rot. Bonds5

About 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine

1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 91919500) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID91919500
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESO=S(=O)(c1ccccc1)N1CCC(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C20H22N4O2S/c25-27(26,19-9-5-2-6-10-19)23-13-11-17(12-14-23)15-20-22-21-16-24(20)18-7-3-1-4-8-18/h1-10,16-17H,11-15H2
InChIKeyGJDCCBKSCCHEFI-UHFFFAOYSA-N
XLogP2.91
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine (CID 91919500) is 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine is O=S(=O)(c1ccccc1)N1CCC(Cc2nncn2-c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is GJDCCBKSCCHEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-27(26,19-9-5-2-6-10-19)23-13-11-17(12-14-23)15-20-22-21-16-24(20)18-7-3-1-4-8-18/h1-10,16-17H,11-15H2.
What are the key properties of 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine?
1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 382.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 91919500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).