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

C14H16ClFN4O2S — CID 91905052

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1nncn1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H16ClFN4O2S/c1-10-18-17-9-20(10)11-4-6-19(7-5-11)23(21,22)12-2-3-14(16)13(15)8-12/h2-3,8-9,11H,4-7H2,1H3
InChIKeyKKICIHBLACQELM-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.40
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine (PubChem CID 91905052) has the molecular formula C14H16ClFN4O2S and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine
PubChem CID91905052
Molecular FormulaC14H16ClFN4O2S
Molecular Weight358.83 g/mol
Exact Mass358.07
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1nncn1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H16ClFN4O2S/c1-10-18-17-9-20(10)11-4-6-19(7-5-11)23(21,22)12-2-3-14(16)13(15)8-12/h2-3,8-9,11H,4-7H2,1H3
InChIKeyKKICIHBLACQELM-UHFFFAOYSA-N
XLogP2.40
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.40
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-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine (CID 91905052) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine is Cc1nncn1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine?
The InChIKey is KKICIHBLACQELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2S/c1-10-18-17-9-20(10)11-4-6-19(7-5-11)23(21,22)12-2-3-14(16)13(15)8-12/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine has a molecular weight of 358.83 g/mol, XLogP of 2.40, 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-fluorophenyl)sulfonyl-4-(3-methyl-1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 91905052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).