N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide

C20H20N2O7S — CID 78418805

IUPACN-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESCCOc1ccc(C(O)=CC(=O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1
InChIInChI=1S/C20H20N2O7S/c1-3-29-16-8-4-14(5-9-16)18(24)12-19(25)20(26)21-15-6-10-17(11-7-15)30(27,28)22-13(2)23/h4-12,24H,3H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyZHEBREJLJVUZFE-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.02
Rot. Bonds8

About N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide

N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide (PubChem CID 78418805) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide
PubChem CID78418805
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESCCOc1ccc(C(O)=CC(=O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1
InChIInChI=1S/C20H20N2O7S/c1-3-29-16-8-4-14(5-9-16)18(24)12-19(25)20(26)21-15-6-10-17(11-7-15)30(27,28)22-13(2)23/h4-12,24H,3H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyZHEBREJLJVUZFE-UHFFFAOYSA-N
XLogP2.02
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
CID 98085738
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
N-[4-(acetylsulfamoyl)phenyl]-3,4-diethoxybenzamide
CID 3487995
N-(4-acetylphenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514413
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 4234140
1-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 971008
4-[(4-ethoxyphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 9419122
N-[4-(acetylsulfamoyl)phenyl]-4-benzamidobenzamide
CID 17153285
N-(4-carbamoylphenyl)-N'-(4-ethoxyphenyl)oxamide
CID 45001359
N,N'-bis[4-(acetylsulfamoyl)phenyl]hexanediamide
CID 3474503
N,N'-bis[4-(acetylsulfamoyl)phenyl]pentanediamide
CID 4199591

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide (CID 78418805) is N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide is CCOc1ccc(C(O)=CC(=O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide?
The InChIKey is ZHEBREJLJVUZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-3-29-16-8-4-14(5-9-16)18(24)12-19(25)20(26)21-15-6-10-17(11-7-15)30(27,28)22-13(2)23/h4-12,24H,3H2,1-2H3,(H,21,26)(H,22,23).
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide?
N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide has a molecular weight of 432.45 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-4-(4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide is sourced from PubChem (CID 78418805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).