4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine

C16H21FN4O2S — CID 91904952

IUPAC4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
SMILESCCc1nncn1C1CCN(S(=O)(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C16H21FN4O2S/c1-3-16-19-18-11-21(16)14-6-8-20(9-7-14)24(22,23)15-10-13(17)5-4-12(15)2/h4-5,10-11,14H,3,6-9H2,1-2H3
InChIKeyGYYGRTVHKFHJHG-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.31
Rot. Bonds4

About 4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine

4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine (PubChem CID 91904952) has the molecular formula C16H21FN4O2S and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
PubChem CID91904952
Molecular FormulaC16H21FN4O2S
Molecular Weight352.44 g/mol
Exact Mass352.14
IUPAC Name4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
SMILESCCc1nncn1C1CCN(S(=O)(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C16H21FN4O2S/c1-3-16-19-18-11-21(16)14-6-8-20(9-7-14)24(22,23)15-10-13(17)5-4-12(15)2/h4-5,10-11,14H,3,6-9H2,1-2H3
InChIKeyGYYGRTVHKFHJHG-UHFFFAOYSA-N
XLogP2.31
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine (CID 91904952) is 4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine is CCc1nncn1C1CCN(S(=O)(=O)c2cc(F)ccc2C)CC1.
What is the InChIKey of 4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
The InChIKey is GYYGRTVHKFHJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S/c1-3-16-19-18-11-21(16)14-6-8-20(9-7-14)24(22,23)15-10-13(17)5-4-12(15)2/h4-5,10-11,14H,3,6-9H2,1-2H3.
What are the key properties of 4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine has a molecular weight of 352.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1,2,4-triazol-4-yl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 91904952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).