[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

C22H16N2O5S — CID 126075966

IUPAC[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H16N2O5S/c23-15-17(22(26)24-18-8-10-19(25)11-9-18)14-16-6-12-20(13-7-16)29-30(27,28)21-4-2-1-3-5-21/h1-14,25H,(H,24,26)/b17-14+
InChIKeyWDSIRHTUCMSRAK-SAPNQHFASA-N
MW420.45 g/mol
LogP3.71
Rot. Bonds6

About [4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 126075966) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
PubChem CID126075966
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Name[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H16N2O5S/c23-15-17(22(26)24-18-8-10-19(25)11-9-18)14-16-6-12-20(13-7-16)29-30(27,28)21-4-2-1-3-5-21/h1-14,25H,(H,24,26)/b17-14+
InChIKeyWDSIRHTUCMSRAK-SAPNQHFASA-N
XLogP3.71
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
CID 126073226
[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126077591
[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 3478562
[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126081829
[2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078705
[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 6021141
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 96892840
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
[4-[2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
CID 3773481
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 126075966) is [4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is N#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The InChIKey is WDSIRHTUCMSRAK-SAPNQHFASA-N. The full InChI is InChI=1S/C22H16N2O5S/c23-15-17(22(26)24-18-8-10-19(25)11-9-18)14-16-6-12-20(13-7-16)29-30(27,28)21-4-2-1-3-5-21/h1-14,25H,(H,24,26)/b17-14+.
What are the key properties of [4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 420.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126075966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).