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

C18H15ClN2O6S — CID 98085738

IUPACN-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)C(=O)C=C(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN2O6S/c1-11(22)21-28(26,27)15-8-6-14(7-9-15)20-18(25)17(24)10-16(23)12-2-4-13(19)5-3-12/h2-10,23H,1H3,(H,20,25)(H,21,22)
InChIKeyGNUIYFRUXCYCKQ-UHFFFAOYSA-N
MW422.85 g/mol
LogP2.27
Rot. Bonds6

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

N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide (PubChem CID 98085738) has the molecular formula C18H15ClN2O6S and a molecular weight of 422.85 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
PubChem CID98085738
Molecular FormulaC18H15ClN2O6S
Molecular Weight422.85 g/mol
Exact Mass422.03
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)C(=O)C=C(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClN2O6S/c1-11(22)21-28(26,27)15-8-6-14(7-9-15)20-18(25)17(24)10-16(23)12-2-4-13(19)5-3-12/h2-10,23H,1H3,(H,20,25)(H,21,22)
InChIKeyGNUIYFRUXCYCKQ-UHFFFAOYSA-N
XLogP2.27
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enamide
CID 78418805
N-(4-chlorophenyl)sulfonylacetamide
CID 139084564
(Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide
CID 6042526
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
N-[4-(acetylsulfamoyl)phenyl]-4-benzamidobenzamide
CID 17153285
N-[4-(acetylsulfamoyl)phenyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 25034802
(Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-N-prop-2-enylbut-3-enamide
CID 10423007
N,N'-bis[4-(acetylsulfamoyl)phenyl]hexanediamide
CID 3474503
N,N'-bis[4-(acetylsulfamoyl)phenyl]pentanediamide
CID 4199591
N-[4-(acetylsulfamoyl)phenyl]-4-bromobenzamide
CID 4134405
2-[(4-chlorophenyl)sulfonylamino]-N-phenylpropanamide
CID 50740302
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide (CID 98085738) is N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(=O)C=C(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The InChIKey is GNUIYFRUXCYCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O6S/c1-11(22)21-28(26,27)15-8-6-14(7-9-15)20-18(25)17(24)10-16(23)12-2-4-13(19)5-3-12/h2-10,23H,1H3,(H,20,25)(H,21,22).
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide has a molecular weight of 422.85 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide is sourced from PubChem (CID 98085738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).