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

C16H21ClN4O2S — CID 91905010

IUPAC1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine
SMILESCCc1nncn1C1CCN(S(=O)(=O)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClN4O2S/c1-3-16-19-18-11-21(16)13-6-8-20(9-7-13)24(22,23)14-5-4-12(2)15(17)10-14/h4-5,10-11,13H,3,6-9H2,1-2H3
InChIKeyLOMCGYOXYYTTFG-UHFFFAOYSA-N
MW368.89 g/mol
LogP2.83
Rot. Bonds4

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

1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine (PubChem CID 91905010) has the molecular formula C16H21ClN4O2S and a molecular weight of 368.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine
PubChem CID91905010
Molecular FormulaC16H21ClN4O2S
Molecular Weight368.89 g/mol
Exact Mass368.11
IUPAC Name1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine
SMILESCCc1nncn1C1CCN(S(=O)(=O)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClN4O2S/c1-3-16-19-18-11-21(16)13-6-8-20(9-7-13)24(22,23)14-5-4-12(2)15(17)10-14/h4-5,10-11,13H,3,6-9H2,1-2H3
InChIKeyLOMCGYOXYYTTFG-UHFFFAOYSA-N
XLogP2.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine (CID 91905010) is 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine is CCc1nncn1C1CCN(S(=O)(=O)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine?
The InChIKey is LOMCGYOXYYTTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2S/c1-3-16-19-18-11-21(16)13-6-8-20(9-7-13)24(22,23)14-5-4-12(2)15(17)10-14/h4-5,10-11,13H,3,6-9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine?
1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine has a molecular weight of 368.89 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 91905010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).