(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile

C21H18F3NO3S — CID 25186627

IUPAC(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile
SMILESN#C[C@@](c1ccccc1)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO3S/c22-21(23,24)16-9-11-19(12-10-16)29(27,28)20(14-25,15-5-2-1-3-6-15)17-7-4-8-18(26)13-17/h1-3,5-6,9-12,17H,4,7-8,13H2/t17-,20+/m0/s1
InChIKeyWXTPVMIMFXEKQL-FXAWDEMLSA-N
MW421.44 g/mol
LogP4.66
Rot. Bonds4

About (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile

(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile (PubChem CID 25186627) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile
PubChem CID25186627
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile
SMILESN#C[C@@](c1ccccc1)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO3S/c22-21(23,24)16-9-11-19(12-10-16)29(27,28)20(14-25,15-5-2-1-3-6-15)17-7-4-8-18(26)13-17/h1-3,5-6,9-12,17H,4,7-8,13H2/t17-,20+/m0/s1
InChIKeyWXTPVMIMFXEKQL-FXAWDEMLSA-N
XLogP4.66
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-1-(4-acetylphenyl)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzonitrile
CID 168270348
5,5-Bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
CID 135068002
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
(2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile
CID 25186625
4-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-oxobutan-2-yl]benzonitrile
CID 44208038
2-(4-Fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile
CID 134907724
(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile
CID 139091013
2-[4-(2,5-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide
CID 10115552
4-(2,5-Difluorophenyl)-4-((4-(trifluoromethyl)phenyl)sulfonyl)cyclohexanone
CID 10251433
2-({4-[2-(2,4-Difluorophenyl)-2-oxoethyl]phenyl}sulfonyl)benzonitrile
CID 21099418
2-[4-(4-Cyanophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid
CID 21964002
4-(2,5-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxamide
CID 21964011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile?
The IUPAC name of (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile (CID 25186627) is (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile.
What is the SMILES notation for (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile?
The canonical SMILES for (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile is N#C[C@@](c1ccccc1)([C@H]1CCCC(=O)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile?
The InChIKey is WXTPVMIMFXEKQL-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c22-21(23,24)16-9-11-19(12-10-16)29(27,28)20(14-25,15-5-2-1-3-6-15)17-7-4-8-18(26)13-17/h1-3,5-6,9-12,17H,4,7-8,13H2/t17-,20+/m0/s1.
What are the key properties of (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile?
(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile has a molecular weight of 421.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile is sourced from PubChem (CID 25186627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).