[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate

C22H14ClN3O6S — CID 3478562

IUPAC[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
SMILESN#CC(=Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H14ClN3O6S/c23-17-3-5-18(6-4-17)25-22(27)16(14-24)13-15-1-9-20(10-2-15)32-33(30,31)21-11-7-19(8-12-21)26(28)29/h1-13H,(H,25,27)
InChIKeyAKYFMJNEGACIPV-UHFFFAOYSA-N
MW483.89 g/mol
LogP4.56
Rot. Bonds7

About [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate

[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 3478562) has the molecular formula C22H14ClN3O6S and a molecular weight of 483.89 g/mol. Its IUPAC name is [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID3478562
Molecular FormulaC22H14ClN3O6S
Molecular Weight483.89 g/mol
Exact Mass483.03
IUPAC Name[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
SMILESN#CC(=Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H14ClN3O6S/c23-17-3-5-18(6-4-17)25-22(27)16(14-24)13-15-1-9-20(10-2-15)32-33(30,31)21-11-7-19(8-12-21)26(28)29/h1-13H,(H,25,27)
InChIKeyAKYFMJNEGACIPV-UHFFFAOYSA-N
XLogP4.56
TPSA139.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate 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

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966
[4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
CID 3789641
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126225701
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126078360
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713671
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate (CID 3478562) is [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate is N#CC(=Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is AKYFMJNEGACIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O6S/c23-17-3-5-18(6-4-17)25-22(27)16(14-24)13-15-1-9-20(10-2-15)32-33(30,31)21-11-7-19(8-12-21)26(28)29/h1-13H,(H,25,27).
What are the key properties of [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate?
[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 483.89 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 3478562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).