(E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid

C23H21NO7S — CID 2086953

IUPAC(E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1OC
InChIInChI=1S/C23H21NO7S/c1-29-20-14-16(12-13-22(25)26)15-21(23(20)30-2)32(27,28)24-18-10-6-7-11-19(18)31-17-8-4-3-5-9-17/h3-15,24H,1-2H3,(H,25,26)/b13-12+
InChIKeySYYVEEAMLSQXNQ-OUKQBFOZSA-N
MW455.49 g/mol
LogP4.39
Rot. Bonds9

About (E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 2086953) has the molecular formula C23H21NO7S and a molecular weight of 455.49 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID2086953
Molecular FormulaC23H21NO7S
Molecular Weight455.49 g/mol
Exact Mass455.10
IUPAC Name(E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1OC
InChIInChI=1S/C23H21NO7S/c1-29-20-14-16(12-13-22(25)26)15-21(23(20)30-2)32(27,28)24-18-10-6-7-11-19(18)31-17-8-4-3-5-9-17/h3-15,24H,1-2H3,(H,25,26)/b13-12+
InChIKeySYYVEEAMLSQXNQ-OUKQBFOZSA-N
XLogP4.39
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-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)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 2086953) is (E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is SYYVEEAMLSQXNQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H21NO7S/c1-29-20-14-16(12-13-22(25)26)15-21(23(20)30-2)32(27,28)24-18-10-6-7-11-19(18)31-17-8-4-3-5-9-17/h3-15,24H,1-2H3,(H,25,26)/b13-12+.
What are the key properties of (E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 455.49 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2086953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).