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

C26H17IN2O4S — CID 3447643

IUPAC[3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
SMILESN#CC(=Cc1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C26H17IN2O4S/c27-22-9-11-23(12-10-22)29-26(30)21(17-28)14-18-4-3-7-24(15-18)33-34(31,32)25-13-8-19-5-1-2-6-20(19)16-25/h1-16H,(H,29,30)
InChIKeyWLQSWTAEMCHRRS-UHFFFAOYSA-N
MW580.40 g/mol
LogP5.76
Rot. Bonds6

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

[3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate (PubChem CID 3447643) has the molecular formula C26H17IN2O4S and a molecular weight of 580.40 g/mol. Its IUPAC name is [3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
PubChem CID3447643
Molecular FormulaC26H17IN2O4S
Molecular Weight580.40 g/mol
Exact Mass580.00
IUPAC Name[3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
SMILESN#CC(=Cc1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C26H17IN2O4S/c27-22-9-11-23(12-10-22)29-26(30)21(17-28)14-18-4-3-7-24(15-18)33-34(31,32)25-13-8-19-5-1-2-6-20(19)16-25/h1-16H,(H,29,30)
InChIKeyWLQSWTAEMCHRRS-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'}

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Related Compounds

[4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
CID 3773481
[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126077591
methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126078360
[3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 4015003
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 35559873
4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1280016
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572
methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
CID 19203835
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126013930
[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate
CID 4271728

Frequently Asked Questions

What is the IUPAC name of [3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?
The IUPAC name of [3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate (CID 3447643) is [3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate.
What is the SMILES notation for [3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?
The canonical SMILES for [3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate is N#CC(=Cc1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of [3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?
The InChIKey is WLQSWTAEMCHRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17IN2O4S/c27-22-9-11-23(12-10-22)29-26(30)21(17-28)14-18-4-3-7-24(15-18)33-34(31,32)25-13-8-19-5-1-2-6-20(19)16-25/h1-16H,(H,29,30).
What are the key properties of [3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?
[3-[2-cyano-3-(4-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 [3-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate is sourced from PubChem (CID 3447643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).