1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine

C20H22N4O2S — CID 91905035

IUPAC1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1ccccc1S(=O)(=O)N1CCC(n2cnnc2-c2ccccc2)CC1
InChIInChI=1S/C20H22N4O2S/c1-16-7-5-6-10-19(16)27(25,26)23-13-11-18(12-14-23)24-15-21-22-20(24)17-8-3-2-4-9-17/h2-10,15,18H,11-14H2,1H3
InChIKeyZFFVHPWQEQNOSO-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.28
Rot. Bonds4

About 1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine

1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine (PubChem CID 91905035) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine
PubChem CID91905035
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1ccccc1S(=O)(=O)N1CCC(n2cnnc2-c2ccccc2)CC1
InChIInChI=1S/C20H22N4O2S/c1-16-7-5-6-10-19(16)27(25,26)23-13-11-18(12-14-23)24-15-21-22-20(24)17-8-3-2-4-9-17/h2-10,15,18H,11-14H2,1H3
InChIKeyZFFVHPWQEQNOSO-UHFFFAOYSA-N
XLogP3.28
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine (CID 91905035) is 1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine is Cc1ccccc1S(=O)(=O)N1CCC(n2cnnc2-c2ccccc2)CC1.
What is the InChIKey of 1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
The InChIKey is ZFFVHPWQEQNOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-16-7-5-6-10-19(16)27(25,26)23-13-11-18(12-14-23)24-15-21-22-20(24)17-8-3-2-4-9-17/h2-10,15,18H,11-14H2,1H3.
What are the key properties of 1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine has a molecular weight of 382.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 91905035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).