[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate

C24H15ClF3IN2O5S — CID 126077506

IUPAC[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClF3IN2O5S/c1-35-21-11-14(10-20(29)22(21)36-37(33,34)19-7-5-17(25)6-8-19)9-15(13-30)23(32)31-18-4-2-3-16(12-18)24(26,27)28/h2-12H,1H3,(H,31,32)/b15-9+
InChIKeyDUPIVWGMHQKXDK-OQLLNIDSSA-N
MW662.81 g/mol
LogP6.29
Rot. Bonds7

About [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate

[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126077506) has the molecular formula C24H15ClF3IN2O5S and a molecular weight of 662.81 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID126077506
Molecular FormulaC24H15ClF3IN2O5S
Molecular Weight662.81 g/mol
Exact Mass661.94
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClF3IN2O5S/c1-35-21-11-14(10-20(29)22(21)36-37(33,34)19-7-5-17(25)6-8-19)9-15(13-30)23(32)31-18-4-2-3-16(12-18)24(26,27)28/h2-12H,1H3,(H,31,32)/b15-9+
InChIKeyDUPIVWGMHQKXDK-OQLLNIDSSA-N
XLogP6.29
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126070332
[2,6-dichloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126075259
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126082934
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2350445
[2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126071782
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126090917
[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate
CID 126071073
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-iodo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126077374
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126243529
(E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126258245
[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3700421

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate (CID 126077506) is [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is DUPIVWGMHQKXDK-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H15ClF3IN2O5S/c1-35-21-11-14(10-20(29)22(21)36-37(33,34)19-7-5-17(25)6-8-19)9-15(13-30)23(32)31-18-4-2-3-16(12-18)24(26,27)28/h2-12H,1H3,(H,31,32)/b15-9+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate?
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 662.81 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126077506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).