4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile

C13H13F3N2O2S — CID 47006010

IUPAC4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)11-2-1-7-18(9-11)21(19,20)12-5-3-10(8-17)4-6-12/h3-6,11H,1-2,7,9H2
InChIKeyAPRQHXJTGZOCOU-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.52
Rot. Bonds2

About 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile

4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 47006010) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID47006010
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)11-2-1-7-18(9-11)21(19,20)12-5-3-10(8-17)4-6-12/h3-6,11H,1-2,7,9H2
InChIKeyAPRQHXJTGZOCOU-UHFFFAOYSA-N
XLogP2.52
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 2928083
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 61126081
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
(3S)-1-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)piperidine
CID 2082096
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
CID 122530637
2-(trifluoromethyl)-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 170459185
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
N-(4-cyanophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43889711
4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 27210791
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
CID 131902475

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile (CID 47006010) is 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is APRQHXJTGZOCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)11-2-1-7-18(9-11)21(19,20)12-5-3-10(8-17)4-6-12/h3-6,11H,1-2,7,9H2.
What are the key properties of 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile?
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 318.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 47006010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).