3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid

C15H13NO6S — CID 2412063

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H13NO6S/c17-15(18)11-2-1-3-12(7-11)23(19,20)16-8-10-4-5-13-14(6-10)22-9-21-13/h1-7,16H,8-9H2,(H,17,18)
InChIKeyIVKGDDMNFZIGQU-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.59
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid (PubChem CID 2412063) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid
PubChem CID2412063
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H13NO6S/c17-15(18)11-2-1-3-12(7-11)23(19,20)16-8-10-4-5-13-14(6-10)22-9-21-13/h1-7,16H,8-9H2,(H,17,18)
InChIKeyIVKGDDMNFZIGQU-UHFFFAOYSA-N
XLogP1.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic 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 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid (CID 2412063) is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid?
The InChIKey is IVKGDDMNFZIGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c17-15(18)11-2-1-3-12(7-11)23(19,20)16-8-10-4-5-13-14(6-10)22-9-21-13/h1-7,16H,8-9H2,(H,17,18).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid?
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid has a molecular weight of 335.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 2412063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).