(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid

C20H23NO6S — CID 1347560

IUPAC(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(/C=C/C(=O)O)ccc2C)cc1OC
InChIInChI=1S/C20H23NO6S/c1-14-4-5-15(7-9-20(22)23)13-19(14)28(24,25)21-11-10-16-6-8-17(26-2)18(12-16)27-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,22,23)/b9-7+
InChIKeyJAVDWKUOYKUUQF-VQHVLOKHSA-N
MW405.47 g/mol
LogP2.63
Rot. Bonds9

About (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid (PubChem CID 1347560) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid
PubChem CID1347560
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(/C=C/C(=O)O)ccc2C)cc1OC
InChIInChI=1S/C20H23NO6S/c1-14-4-5-15(7-9-20(22)23)13-19(14)28(24,25)21-11-10-16-6-8-17(26-2)18(12-16)27-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,22,23)/b9-7+
InChIKeyJAVDWKUOYKUUQF-VQHVLOKHSA-N
XLogP2.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]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-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid (CID 1347560) is (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid is COc1ccc(CCNS(=O)(=O)c2cc(/C=C/C(=O)O)ccc2C)cc1OC.
What is the InChIKey of (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The InChIKey is JAVDWKUOYKUUQF-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-14-4-5-15(7-9-20(22)23)13-19(14)28(24,25)21-11-10-16-6-8-17(26-2)18(12-16)27-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,22,23)/b9-7+.
What are the key properties of (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid has a molecular weight of 405.47 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 1347560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).