[4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate

C26H17IN2O4S — CID 3773481

IUPAC[4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
SMILESN#CC(=Cc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C26H17IN2O4S/c27-22-6-3-7-23(16-22)29-26(30)21(17-28)14-18-8-11-24(12-9-18)33-34(31,32)25-13-10-19-4-1-2-5-20(19)15-25/h1-16H,(H,29,30)
InChIKeyTZSWNAUJYJWLAK-UHFFFAOYSA-N
MW580.40 g/mol
LogP5.76
Rot. Bonds6

About [4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate

[4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate (PubChem CID 3773481) has the molecular formula C26H17IN2O4S and a molecular weight of 580.40 g/mol. Its IUPAC name is [4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
PubChem CID3773481
Molecular FormulaC26H17IN2O4S
Molecular Weight580.40 g/mol
Exact Mass580.00
IUPAC Name[4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
SMILESN#CC(=Cc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C26H17IN2O4S/c27-22-6-3-7-23(16-22)29-26(30)21(17-28)14-18-8-11-24(12-9-18)33-34(31,32)25-13-10-19-4-1-2-5-20(19)15-25/h1-16H,(H,29,30)
InChIKeyTZSWNAUJYJWLAK-UHFFFAOYSA-N
XLogP5.76
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.40
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate 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

[3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
CID 3447643
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
CID 126073226
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966
(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 35559873
[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126077591
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 3478562
[4-[3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
CID 3789641
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 18530614
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460407

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?
The IUPAC name of [4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate (CID 3773481) is [4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate.
What is the SMILES notation for [4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?
The canonical SMILES for [4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate is N#CC(=Cc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1)C(=O)Nc1cccc(I)c1.
What is the InChIKey of [4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?
The InChIKey is TZSWNAUJYJWLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17IN2O4S/c27-22-6-3-7-23(16-22)29-26(30)21(17-28)14-18-8-11-24(12-9-18)33-34(31,32)25-13-10-19-4-1-2-5-20(19)15-25/h1-16H,(H,29,30).
What are the key properties of [4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?
[4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate has a molecular weight of 580.40 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate is sourced from PubChem (CID 3773481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).