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

C21H24N4O2S — CID 91905038

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(n3cnnc3-c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H24N4O2S/c1-16-8-9-20(14-17(16)2)28(26,27)24-12-10-19(11-13-24)25-15-22-23-21(25)18-6-4-3-5-7-18/h3-9,14-15,19H,10-13H2,1-2H3
InChIKeyXFOBGXKIPALHDW-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.59
Rot. Bonds4

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

1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine (PubChem CID 91905038) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine
PubChem CID91905038
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(n3cnnc3-c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H24N4O2S/c1-16-8-9-20(14-17(16)2)28(26,27)24-12-10-19(11-13-24)25-15-22-23-21(25)18-6-4-3-5-7-18/h3-9,14-15,19H,10-13H2,1-2H3
InChIKeyXFOBGXKIPALHDW-UHFFFAOYSA-N
XLogP3.59
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine (CID 91905038) is 1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine is Cc1ccc(S(=O)(=O)N2CCC(n3cnnc3-c3ccccc3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
The InChIKey is XFOBGXKIPALHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-16-8-9-20(14-17(16)2)28(26,27)24-12-10-19(11-13-24)25-15-22-23-21(25)18-6-4-3-5-7-18/h3-9,14-15,19H,10-13H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine?
1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine has a molecular weight of 396.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-(3-phenyl-1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 91905038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).