(2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine

C15H19FN4O2S — CID 129491237

IUPAC(2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
SMILESCc1nc([C@@H]2CCCCN2S(=O)(=O)c2cc(F)ccc2C)n[nH]1
InChIInChI=1S/C15H19FN4O2S/c1-10-6-7-12(16)9-14(10)23(21,22)20-8-4-3-5-13(20)15-17-11(2)18-19-15/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,18,19)/t13-/m0/s1
InChIKeyMVYDIRFCZABACD-ZDUSSCGKSA-N
MW338.41 g/mol
LogP2.48
Rot. Bonds3

About (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine

(2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine (PubChem CID 129491237) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name(2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
PubChem CID129491237
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name(2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
SMILESCc1nc([C@@H]2CCCCN2S(=O)(=O)c2cc(F)ccc2C)n[nH]1
InChIInChI=1S/C15H19FN4O2S/c1-10-6-7-12(16)9-14(10)23(21,22)20-8-4-3-5-13(20)15-17-11(2)18-19-15/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,18,19)/t13-/m0/s1
InChIKeyMVYDIRFCZABACD-ZDUSSCGKSA-N
XLogP2.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine with MolForge

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Related Compounds

2-methyl-6-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 119051789
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037
2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
CID 116639765
1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070018
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
(2R)-1-(2-fluorophenyl)sulfonyl-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487538
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128969706
1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586834
3-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 138005808
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51855969
3-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-amine
CID 63767384
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 80672227

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine (CID 129491237) is (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine is Cc1nc([C@@H]2CCCCN2S(=O)(=O)c2cc(F)ccc2C)n[nH]1.
What is the InChIKey of (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The InChIKey is MVYDIRFCZABACD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-10-6-7-12(16)9-14(10)23(21,22)20-8-4-3-5-13(20)15-17-11(2)18-19-15/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,18,19)/t13-/m0/s1.
What are the key properties of (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
(2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine has a molecular weight of 338.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 129491237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).