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

C24H19N3O5S — CID 1070909

IUPAC[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C24H19N3O5S/c1-16-2-6-18(7-3-16)24(29)32-21-10-4-17(5-11-21)14-19(15-25)23(28)27-20-8-12-22(13-9-20)33(26,30)31/h2-14H,1H3,(H,27,28)(H2,26,30,31)/b19-14-
InChIKeyHARJKPOZUVIJRZ-RGEXLXHISA-N
MW461.50 g/mol
LogP3.41
Rot. Bonds6

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

[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 1070909) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
PubChem CID1070909
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C24H19N3O5S/c1-16-2-6-18(7-3-16)24(29)32-21-10-4-17(5-11-21)14-19(15-25)23(28)27-20-8-12-22(13-9-20)33(26,30)31/h2-14H,1H3,(H,27,28)(H2,26,30,31)/b19-14-
InChIKeyHARJKPOZUVIJRZ-RGEXLXHISA-N
XLogP3.41
TPSA139.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 3137911
[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
[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4637257
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17268553
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
[4-[2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4581544
[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate
CID 4271728
(E)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24582767
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate (CID 1070909) is [4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate?
The InChIKey is HARJKPOZUVIJRZ-RGEXLXHISA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-16-2-6-18(7-3-16)24(29)32-21-10-4-17(5-11-21)14-19(15-25)23(28)27-20-8-12-22(13-9-20)33(26,30)31/h2-14H,1H3,(H,27,28)(H2,26,30,31)/b19-14-.
What are the key properties of [4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate?
[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate has a molecular weight of 461.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 1070909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).