5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate

C15H12NO7S- — CID 6980392

IUPAC5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)[O-]
InChIInChI=1S/C15H13NO7S/c1-21-12-5-3-10(7-11(12)15(17)18)24(19,20)16-9-2-4-13-14(6-9)23-8-22-13/h2-7,16H,8H2,1H3,(H,17,18)/p-1
InChIKeyCBTNVZLUXBMTAM-UHFFFAOYSA-M
MW350.33 g/mol
LogP0.59
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate

5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate (PubChem CID 6980392) has the molecular formula C15H12NO7S- and a molecular weight of 350.33 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate
PubChem CID6980392
Molecular FormulaC15H12NO7S-
Molecular Weight350.33 g/mol
Exact Mass350.03
IUPAC Name5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)[O-]
InChIInChI=1S/C15H13NO7S/c1-21-12-5-3-10(7-11(12)15(17)18)24(19,20)16-9-2-4-13-14(6-9)23-8-22-13/h2-7,16H,8H2,1H3,(H,17,18)/p-1
InChIKeyCBTNVZLUXBMTAM-UHFFFAOYSA-M
XLogP0.59
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

Analyze 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea
CID 17267012
N-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776444
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide
CID 6491906
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(ethylsulfamoyl)-2-methoxybenzamide
CID 19257841
N-(1,3-benzodioxol-5-yl)-2,4-dimethoxybenzenesulfonamide
CID 22774071
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
N-(1,3-benzodioxol-5-yl)-2-[2-methyl-4-[(4-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 4243991
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate
CID 7516354
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate?
The IUPAC name of 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate (CID 6980392) is 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)[O-].
What is the InChIKey of 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate?
The InChIKey is CBTNVZLUXBMTAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO7S/c1-21-12-5-3-10(7-11(12)15(17)18)24(19,20)16-9-2-4-13-14(6-9)23-8-22-13/h2-7,16H,8H2,1H3,(H,17,18)/p-1.
What are the key properties of 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate?
5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate has a molecular weight of 350.33 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate is sourced from PubChem (CID 6980392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).