(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C17H10ClF3N2OS — CID 24542423

IUPAC(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(SC(F)(F)F)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H10ClF3N2OS/c18-14-3-1-2-4-15(14)23-16(24)12(10-22)9-11-5-7-13(8-6-11)25-17(19,20)21/h1-9H,(H,23,24)/b12-9+
InChIKeyNGTHJOBWCBXZAO-FMIVXFBMSA-N
MW382.79 g/mol
LogP5.50
Rot. Bonds4

About (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 24542423) has the molecular formula C17H10ClF3N2OS and a molecular weight of 382.79 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID24542423
Molecular FormulaC17H10ClF3N2OS
Molecular Weight382.79 g/mol
Exact Mass382.02
IUPAC Name(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(SC(F)(F)F)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H10ClF3N2OS/c18-14-3-1-2-4-15(14)23-16(24)12(10-22)9-11-5-7-13(8-6-11)25-17(19,20)21/h1-9H,(H,23,24)/b12-9+
InChIKeyNGTHJOBWCBXZAO-FMIVXFBMSA-N
XLogP5.50
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.79
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24542247
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210
(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 1115542
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 2831228
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
(E)-2-cyano-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542437
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 24542423) is (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(SC(F)(F)F)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is NGTHJOBWCBXZAO-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H10ClF3N2OS/c18-14-3-1-2-4-15(14)23-16(24)12(10-22)9-11-5-7-13(8-6-11)25-17(19,20)21/h1-9H,(H,23,24)/b12-9+.
What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 382.79 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 24542423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).