(E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid

C17H16N2O5S — CID 1011162

IUPAC(E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C17H16N2O5S/c1-12-2-8-15(9-3-12)25(23,24)19-14-6-4-13(5-7-14)18-16(20)10-11-17(21)22/h2-11,19H,1H3,(H,18,20)(H,21,22)/b11-10+
InChIKeyVZHMJEMUGJULJE-ZHACJKMWSA-N
MW360.39 g/mol
LogP2.38
Rot. Bonds6

About (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid

(E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid (PubChem CID 1011162) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid
PubChem CID1011162
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name(E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C17H16N2O5S/c1-12-2-8-15(9-3-12)25(23,24)19-14-6-4-13(5-7-14)18-16(20)10-11-17(21)22/h2-11,19H,1H3,(H,18,20)(H,21,22)/b11-10+
InChIKeyVZHMJEMUGJULJE-ZHACJKMWSA-N
XLogP2.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid (CID 1011162) is (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid?
The InChIKey is VZHMJEMUGJULJE-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-12-2-8-15(9-3-12)25(23,24)19-14-6-4-13(5-7-14)18-16(20)10-11-17(21)22/h2-11,19H,1H3,(H,18,20)(H,21,22)/b11-10+.
What are the key properties of (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid has a molecular weight of 360.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(4-methylphenyl)sulfonylamino]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1011162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).