[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate

C24H19N3O6S — CID 3137911

IUPAC[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C24H19N3O6S/c1-32-20-10-4-17(5-11-20)24(29)33-21-8-2-16(3-9-21)14-18(15-25)23(28)27-19-6-12-22(13-7-19)34(26,30)31/h2-14H,1H3,(H,27,28)(H2,26,30,31)
InChIKeyOERJKQSJKLXEPY-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.11
Rot. Bonds7

About [4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate

[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate (PubChem CID 3137911) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is [4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
PubChem CID3137911
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC Name[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C24H19N3O6S/c1-32-20-10-4-17(5-11-20)24(29)33-21-8-2-16(3-9-21)14-18(15-25)23(28)27-19-6-12-22(13-7-19)34(26,30)31/h2-14H,1H3,(H,27,28)(H2,26,30,31)
InChIKeyOERJKQSJKLXEPY-UHFFFAOYSA-N
XLogP3.11
TPSA148.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
CID 1070909
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17268553
2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1182543
[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1187005
[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1186987
(E)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24582767
[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate
CID 4271728
[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4637257
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate (CID 3137911) is [4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1.
What is the InChIKey of [4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate?
The InChIKey is OERJKQSJKLXEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6S/c1-32-20-10-4-17(5-11-20)24(29)33-21-8-2-16(3-9-21)14-18(15-25)23(28)27-19-6-12-22(13-7-19)34(26,30)31/h2-14H,1H3,(H,27,28)(H2,26,30,31).
What are the key properties of [4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate?
[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate has a molecular weight of 477.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3137911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).