(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide

C23H22N2O5S — CID 86573039

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(O)c(O)c3)cc2)c1
InChIInChI=1S/C23H22N2O5S/c1-15-11-16(2)13-19(12-15)25-31(29,30)20-7-5-18(6-8-20)24-23(28)10-4-17-3-9-21(26)22(27)14-17/h3-14,25-27H,1-2H3,(H,24,28)/b10-4+
InChIKeyBVUUORBNQVZRFK-ONNFQVAWSA-N
MW438.51 g/mol
LogP4.17
Rot. Bonds6

About (E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 86573039) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID86573039
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(O)c(O)c3)cc2)c1
InChIInChI=1S/C23H22N2O5S/c1-15-11-16(2)13-19(12-15)25-31(29,30)20-7-5-18(6-8-20)24-23(28)10-4-17-3-9-21(26)22(27)14-17/h3-14,25-27H,1-2H3,(H,24,28)/b10-4+
InChIKeyBVUUORBNQVZRFK-ONNFQVAWSA-N
XLogP4.17
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide 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)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide (CID 86573039) is (E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide is Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(O)c(O)c3)cc2)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is BVUUORBNQVZRFK-ONNFQVAWSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-15-11-16(2)13-19(12-15)25-31(29,30)20-7-5-18(6-8-20)24-23(28)10-4-17-3-9-21(26)22(27)14-17/h3-14,25-27H,1-2H3,(H,24,28)/b10-4+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 438.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86573039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).