(2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile

C19H15ClF3NO3S — CID 25186625

IUPAC(2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile
SMILESCC(=O)CC[C@@](C#N)(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15ClF3NO3S/c1-13(25)10-11-18(12-24,14-2-6-16(20)7-3-14)28(26,27)17-8-4-15(5-9-17)19(21,22)23/h2-9H,10-11H2,1H3/t18-/m1/s1
InChIKeyPKWRZQJIYKGEEM-GOSISDBHSA-N
MW429.85 g/mol
LogP4.92
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile

(2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile (PubChem CID 25186625) has the molecular formula C19H15ClF3NO3S and a molecular weight of 429.85 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile
PubChem CID25186625
Molecular FormulaC19H15ClF3NO3S
Molecular Weight429.85 g/mol
Exact Mass429.04
IUPAC Name(2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile
SMILESCC(=O)CC[C@@](C#N)(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15ClF3NO3S/c1-13(25)10-11-18(12-24,14-2-6-16(20)7-3-14)28(26,27)17-8-4-15(5-9-17)19(21,22)23/h2-9H,10-11H2,1H3/t18-/m1/s1
InChIKeyPKWRZQJIYKGEEM-GOSISDBHSA-N
XLogP4.92
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile?
The IUPAC name of (2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile (CID 25186625) is (2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile is CC(=O)CC[C@@](C#N)(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile?
The InChIKey is PKWRZQJIYKGEEM-GOSISDBHSA-N. The full InChI is InChI=1S/C19H15ClF3NO3S/c1-13(25)10-11-18(12-24,14-2-6-16(20)7-3-14)28(26,27)17-8-4-15(5-9-17)19(21,22)23/h2-9H,10-11H2,1H3/t18-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile?
(2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile has a molecular weight of 429.85 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-5-oxo-2-[4-(trifluoromethyl)phenyl]sulfonylhexanenitrile is sourced from PubChem (CID 25186625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).