(E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide

C13H12ClF3N2O2S — CID 86778158

IUPAC(E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide
SMILESN#CCCN(CC(F)(F)F)S(=O)(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C13H12ClF3N2O2S/c14-12-5-2-1-4-11(12)6-9-22(20,21)19(8-3-7-18)10-13(15,16)17/h1-2,4-6,9H,3,8,10H2/b9-6+
InChIKeySMIGCRGUBVUQQO-RMKNXTFCSA-N
MW352.77 g/mol
LogP3.42
Rot. Bonds6

About (E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide

(E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide (PubChem CID 86778158) has the molecular formula C13H12ClF3N2O2S and a molecular weight of 352.77 g/mol. Its IUPAC name is (E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide
PubChem CID86778158
Molecular FormulaC13H12ClF3N2O2S
Molecular Weight352.77 g/mol
Exact Mass352.03
IUPAC Name(E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide
SMILESN#CCCN(CC(F)(F)F)S(=O)(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C13H12ClF3N2O2S/c14-12-5-2-1-4-11(12)6-9-22(20,21)19(8-3-7-18)10-13(15,16)17/h1-2,4-6,9H,3,8,10H2/b9-6+
InChIKeySMIGCRGUBVUQQO-RMKNXTFCSA-N
XLogP3.42
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide?
The IUPAC name of (E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide (CID 86778158) is (E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide.
What is the SMILES notation for (E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide?
The canonical SMILES for (E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide is N#CCCN(CC(F)(F)F)S(=O)(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide?
The InChIKey is SMIGCRGUBVUQQO-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2S/c14-12-5-2-1-4-11(12)6-9-22(20,21)19(8-3-7-18)10-13(15,16)17/h1-2,4-6,9H,3,8,10H2/b9-6+.
What are the key properties of (E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide?
(E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide has a molecular weight of 352.77 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-chlorophenyl)-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)ethenesulfonamide is sourced from PubChem (CID 86778158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).