(3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine

C15H19FN4O2S — CID 97340763

IUPAC(3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)cc1F
InChIInChI=1S/C15H19FN4O2S/c1-12-4-5-14(7-15(12)16)23(21,22)20-6-2-3-13(9-20)8-19-11-17-10-18-19/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t13-/m0/s1
InChIKeyHUBBEVGYZYHJHM-ZDUSSCGKSA-N
MW338.41 g/mol
LogP1.83
Rot. Bonds4

About (3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine

(3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (PubChem CID 97340763) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
PubChem CID97340763
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name(3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)cc1F
InChIInChI=1S/C15H19FN4O2S/c1-12-4-5-14(7-15(12)16)23(21,22)20-6-2-3-13(9-20)8-19-11-17-10-18-19/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t13-/m0/s1
InChIKeyHUBBEVGYZYHJHM-ZDUSSCGKSA-N
XLogP1.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340777
1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 75517834
2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 97340741
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700
1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110602793
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
(3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol
CID 131915170
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
1-[4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146024603

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The IUPAC name of (3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (CID 97340763) is (3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine.
What is the SMILES notation for (3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The canonical SMILES for (3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine is Cc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)cc1F.
What is the InChIKey of (3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The InChIKey is HUBBEVGYZYHJHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-12-4-5-14(7-15(12)16)23(21,22)20-6-2-3-13(9-20)8-19-11-17-10-18-19/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
(3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine has a molecular weight of 338.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 97340763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).