4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

C15H14N2O6S — CID 137314333

IUPAC4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C15H14N2O6S/c1-24(22,23)11-5-2-9(3-6-11)15(21)17-16-8-10-4-7-12(18)14(20)13(10)19/h2-8,18-20H,1H3,(H,17,21)/b16-8+
InChIKeyUHDQZVJYGGPJKP-LZYBPNLTSA-N
MW350.35 g/mol
LogP0.97
Rot. Bonds4

About 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (PubChem CID 137314333) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
PubChem CID137314333
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C15H14N2O6S/c1-24(22,23)11-5-2-9(3-6-11)15(21)17-16-8-10-4-7-12(18)14(20)13(10)19/h2-8,18-20H,1H3,(H,17,21)/b16-8+
InChIKeyUHDQZVJYGGPJKP-LZYBPNLTSA-N
XLogP0.97
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide 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 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (CID 137314333) is 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is CS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1.
What is the InChIKey of 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is UHDQZVJYGGPJKP-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-24(22,23)11-5-2-9(3-6-11)15(21)17-16-8-10-4-7-12(18)14(20)13(10)19/h2-8,18-20H,1H3,(H,17,21)/b16-8+.
What are the key properties of 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 350.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137314333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).