1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine

C17H24N4O2S — CID 75517834

IUPAC1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESCC(C)c1cccc(S(=O)(=O)N2CCCC(Cn3cncn3)C2)c1
InChIInChI=1S/C17H24N4O2S/c1-14(2)16-6-3-7-17(9-16)24(22,23)21-8-4-5-15(11-21)10-20-13-18-12-19-20/h3,6-7,9,12-15H,4-5,8,10-11H2,1-2H3
InChIKeyHVCHYFDDLFHPRM-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.50
Rot. Bonds5

About 1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine

1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (PubChem CID 75517834) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
PubChem CID75517834
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESCC(C)c1cccc(S(=O)(=O)N2CCCC(Cn3cncn3)C2)c1
InChIInChI=1S/C17H24N4O2S/c1-14(2)16-6-3-7-17(9-16)24(22,23)21-8-4-5-15(11-21)10-20-13-18-12-19-20/h3,6-7,9,12-15H,4-5,8,10-11H2,1-2H3
InChIKeyHVCHYFDDLFHPRM-UHFFFAOYSA-N
XLogP2.50
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.50
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
(3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340763
2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 97340741
2-[1-[3-(1-aminoethyl)phenyl]sulfonylpiperidin-3-yl]ethanol
CID 107227828
(1R)-1-phenyl-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 95333284
N-[[1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-2-amine
CID 63241431
N-[(1S)-1-phenylethyl]-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide
CID 95337910
(2S)-2-(1-ethylpyrazol-4-yl)-4-(3-propan-2-ylphenyl)sulfonylmorpholine
CID 99827501
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
[(2S)-1-(3-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 97325791
N-(cyclopropylmethyl)-1-(3-propan-2-ylphenyl)sulfonylpiperidin-4-amine
CID 119987730
2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 122148329

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The IUPAC name of 1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (CID 75517834) is 1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine is CC(C)c1cccc(S(=O)(=O)N2CCCC(Cn3cncn3)C2)c1.
What is the InChIKey of 1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The InChIKey is HVCHYFDDLFHPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-14(2)16-6-3-7-17(9-16)24(22,23)21-8-4-5-15(11-21)10-20-13-18-12-19-20/h3,6-7,9,12-15H,4-5,8,10-11H2,1-2H3.
What are the key properties of 1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine has a molecular weight of 348.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 75517834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).