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

C15H19ClN4O2S — CID 91905050

IUPAC1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(n3cnnc3C)CC2)cc1Cl
InChIInChI=1S/C15H19ClN4O2S/c1-11-3-4-14(9-15(11)16)23(21,22)19-7-5-13(6-8-19)20-10-17-18-12(20)2/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeySHAJGXCMAIKMPW-UHFFFAOYSA-N
MW354.86 g/mol
LogP2.57
Rot. Bonds3

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

1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine (PubChem CID 91905050) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine
PubChem CID91905050
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(n3cnnc3C)CC2)cc1Cl
InChIInChI=1S/C15H19ClN4O2S/c1-11-3-4-14(9-15(11)16)23(21,22)19-7-5-13(6-8-19)20-10-17-18-12(20)2/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeySHAJGXCMAIKMPW-UHFFFAOYSA-N
XLogP2.57
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.57
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-methyl-1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine (CID 91905050) is 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine is Cc1ccc(S(=O)(=O)N2CCC(n3cnnc3C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine?
The InChIKey is SHAJGXCMAIKMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-11-3-4-14(9-15(11)16)23(21,22)19-7-5-13(6-8-19)20-10-17-18-12(20)2/h3-4,9-10,13H,5-8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine?
1-(3-chloro-4-methylphenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine has a molecular weight of 354.86 g/mol, XLogP of 2.57, 3 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-methyl-1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 91905050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).