1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine

C21H31F3N2O2S — CID 123679283

IUPAC1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine
SMILESCc1cccc(S(=O)(=O)N2CCCCC2CCCN2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C21H31F3N2O2S/c1-17-6-4-9-20(16-17)29(27,28)26-13-3-2-7-19(26)8-5-12-25-14-10-18(11-15-25)21(22,23)24/h4,6,9,16,18-19H,2-3,5,7-8,10-15H2,1H3
InChIKeyLLKWSGKDGKHEEQ-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.59
Rot. Bonds6

About 1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine

1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine (PubChem CID 123679283) has the molecular formula C21H31F3N2O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine
PubChem CID123679283
Molecular FormulaC21H31F3N2O2S
Molecular Weight432.55 g/mol
Exact Mass432.21
IUPAC Name1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine
SMILESCc1cccc(S(=O)(=O)N2CCCCC2CCCN2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C21H31F3N2O2S/c1-17-6-4-9-20(16-17)29(27,28)26-13-3-2-7-19(26)8-5-12-25-14-10-18(11-15-25)21(22,23)24/h4,6,9,16,18-19H,2-3,5,7-8,10-15H2,1H3
InChIKeyLLKWSGKDGKHEEQ-UHFFFAOYSA-N
XLogP4.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80676500
N-ethyl-1-[2-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl]piperidin-4-amine
CID 130288052
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689
1-[(3R,4S)-3-methyl-4-(3-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine
CID 58697065
N-[[1-(3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propan-2-amine
CID 63880338
N-[[1-(3-methylphenyl)sulfonylpiperidin-2-yl]methyl]ethanamine
CID 63879819
[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988815
1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546629
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
1-[2-[(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 10499156
3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 43266562

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine (CID 123679283) is 1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine is Cc1cccc(S(=O)(=O)N2CCCCC2CCCN2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine?
The InChIKey is LLKWSGKDGKHEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O2S/c1-17-6-4-9-20(16-17)29(27,28)26-13-3-2-7-19(26)8-5-12-25-14-10-18(11-15-25)21(22,23)24/h4,6,9,16,18-19H,2-3,5,7-8,10-15H2,1H3.
What are the key properties of 1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine?
1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine has a molecular weight of 432.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine is sourced from PubChem (CID 123679283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).