4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid

C16H14N2O5S — CID 927105

IUPAC4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C16H14N2O5S/c19-15(10-11-16(20)21)17-12-6-8-14(9-7-12)24(22,23)18-13-4-2-1-3-5-13/h1-11,18H,(H,17,19)(H,20,21)
InChIKeyOFAJFRHWZXVVOP-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.07
Rot. Bonds6

About 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid

4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid (PubChem CID 927105) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid
PubChem CID927105
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C16H14N2O5S/c19-15(10-11-16(20)21)17-12-6-8-14(9-7-12)24(22,23)18-13-4-2-1-3-5-13/h1-11,18H,(H,17,19)(H,20,21)
InChIKeyOFAJFRHWZXVVOP-UHFFFAOYSA-N
XLogP2.07
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-N-[4-(phenylsulfamoyl)phenyl]hexa-2,4-dienamide
CID 17460381
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 1106551
3-naphthalen-1-yl-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide
CID 5157349
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
N-[4-[(3-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1329810
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
CID 162324012
CID 162324012
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
2-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 1333349

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid (CID 927105) is 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid is O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid?
The InChIKey is OFAJFRHWZXVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c19-15(10-11-16(20)21)17-12-6-8-14(9-7-12)24(22,23)18-13-4-2-1-3-5-13/h1-11,18H,(H,17,19)(H,20,21).
What are the key properties of 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid?
4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid has a molecular weight of 346.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid is sourced from PubChem (CID 927105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).