4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile

C14H15F3N2O2S — CID 26646984

IUPAC4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C14H15F3N2O2S/c15-14(16,17)13-2-1-7-19(9-13)22(20,21)10-12-5-3-11(8-18)4-6-12/h3-6,13H,1-2,7,9-10H2/t13-/m0/s1
InChIKeyOIHFMWLWGOAKIE-ZDUSSCGKSA-N
MW332.35 g/mol
LogP2.66
Rot. Bonds3

About 4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile

4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 26646984) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID26646984
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C14H15F3N2O2S/c15-14(16,17)13-2-1-7-19(9-13)22(20,21)10-12-5-3-11(8-18)4-6-12/h3-6,13H,1-2,7,9-10H2/t13-/m0/s1
InChIKeyOIHFMWLWGOAKIE-ZDUSSCGKSA-N
XLogP2.66
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(Trifluoromethyl)phenyl]methylsulfonyl]piperidine
CID 2738341
1-(Allylsulfonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine
CID 45175834
N-((1-isopropylpiperidin-4-yl)methyl)-1-(4-(trifluoromethyl)phenyl)methanesulfonamide
CID 71796510
N-((1-(cyclopropylsulfonyl)piperidin-4-yl)methyl)-1-(4-(trifluoromethyl)phenyl)methanesulfonamide
CID 71796807
1-(Benzylsulfonyl)-4-methylpiperidine
CID 669291
4-[4-[[4-(Trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 46086979
4-[(1,1-Dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile
CID 116814578
1-Benzylsulfonyl-3-methylpiperidine
CID 2849808
1-(Benzylsulfonyl)-3,5-dimethylpiperidine
CID 3113494
1-[(4-Fluorobenzyl)sulfonyl]piperidine
CID 17741069
1-[(4-Fluorobenzyl)sulfonyl]-4-methylpiperidine
CID 17741070
1-[(2-Fluorobenzyl)sulfonyl]piperidine
CID 17741153

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile (CID 26646984) is 4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is OIHFMWLWGOAKIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c15-14(16,17)13-2-1-7-19(9-13)22(20,21)10-12-5-3-11(8-18)4-6-12/h3-6,13H,1-2,7,9-10H2/t13-/m0/s1.
What are the key properties of 4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 332.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 26646984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).