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

C16H22N4O2S — CID 97340777

IUPAC(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)cc1C
InChIInChI=1S/C16H22N4O2S/c1-13-5-6-16(8-14(13)2)23(21,22)20-7-3-4-15(10-20)9-19-12-17-11-18-19/h5-6,8,11-12,15H,3-4,7,9-10H2,1-2H3/t15-/m0/s1
InChIKeySZOCTKMTKDNXBE-HNNXBMFYSA-N
MW334.45 g/mol
LogP2.00
Rot. Bonds4

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

(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (PubChem CID 97340777) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
PubChem CID97340777
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)cc1C
InChIInChI=1S/C16H22N4O2S/c1-13-5-6-16(8-14(13)2)23(21,22)20-7-3-4-15(10-20)9-19-12-17-11-18-19/h5-6,8,11-12,15H,3-4,7,9-10H2,1-2H3/t15-/m0/s1
InChIKeySZOCTKMTKDNXBE-HNNXBMFYSA-N
XLogP2.00
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340763
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
1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110602793
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine
CID 91813604
(2R)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445061
1-(3,4-dimethylphenyl)sulfonyl-4-(piperidin-1-ylmethyl)piperidine
CID 46287318
1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole
CID 91901890
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylaniline
CID 115329743
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127048839
2-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258137

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The IUPAC name of (3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (CID 97340777) is (3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine.
What is the SMILES notation for (3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The canonical SMILES for (3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine is Cc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)cc1C.
What is the InChIKey of (3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The InChIKey is SZOCTKMTKDNXBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-13-5-6-16(8-14(13)2)23(21,22)20-7-3-4-15(10-20)9-19-12-17-11-18-19/h5-6,8,11-12,15H,3-4,7,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine?
(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine has a molecular weight of 334.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 97340777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).