(3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine

C17H24N4O2S — CID 95326111

IUPAC(3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H](n3cncn3)C2)cc1
InChIInChI=1S/C17H24N4O2S/c1-17(2,3)14-6-8-16(9-7-14)24(22,23)20-10-4-5-15(11-20)21-13-18-12-19-21/h6-9,12-13,15H,4-5,10-11H2,1-3H3/t15-/m0/s1
InChIKeyCJHSWMRRFKXQMN-HNNXBMFYSA-N
MW348.47 g/mol
LogP2.60
Rot. Bonds3

About (3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine

(3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine (PubChem CID 95326111) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine
PubChem CID95326111
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H](n3cncn3)C2)cc1
InChIInChI=1S/C17H24N4O2S/c1-17(2,3)14-6-8-16(9-7-14)24(22,23)20-10-4-5-15(11-20)21-13-18-12-19-21/h6-9,12-13,15H,4-5,10-11H2,1-3H3/t15-/m0/s1
InChIKeyCJHSWMRRFKXQMN-HNNXBMFYSA-N
XLogP2.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane
CID 46880554
4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 52813373
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122257613
phenyl-[3-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone
CID 97344544
phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone
CID 97344543
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
(2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761382
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069649
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 60607994
(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340777
[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 51322299

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine?
The IUPAC name of (3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine (CID 95326111) is (3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine.
What is the SMILES notation for (3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine?
The canonical SMILES for (3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine is CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H](n3cncn3)C2)cc1.
What is the InChIKey of (3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine?
The InChIKey is CJHSWMRRFKXQMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-17(2,3)14-6-8-16(9-7-14)24(22,23)20-10-4-5-15(11-20)21-13-18-12-19-21/h6-9,12-13,15H,4-5,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine?
(3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine has a molecular weight of 348.47 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine is sourced from PubChem (CID 95326111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).