3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid

C15H13NO6S — CID 8822258

IUPAC3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO6S/c1-9-2-3-10(15(17)18)6-14(9)23(19,20)16-11-4-5-12-13(7-11)22-8-21-12/h2-7,16H,8H2,1H3,(H,17,18)
InChIKeyPTPOPAOAEVKMEH-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.22
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid

3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid (PubChem CID 8822258) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
PubChem CID8822258
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO6S/c1-9-2-3-10(15(17)18)6-14(9)23(19,20)16-11-4-5-12-13(7-11)22-8-21-12/h2-7,16H,8H2,1H3,(H,17,18)
InChIKeyPTPOPAOAEVKMEH-UHFFFAOYSA-N
XLogP2.22
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758954
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2231075
3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 8822368
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
CID 9084706
3-[[4-bromo-3-(trifluoromethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 45291384
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-ethoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 2608068
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 2240526
N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996033
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
N-(1,3-benzodioxol-5-yl)-4-chloro-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 3920897
4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
CID 51121483

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid (CID 8822258) is 3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid?
The InChIKey is PTPOPAOAEVKMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-9-2-3-10(15(17)18)6-14(9)23(19,20)16-11-4-5-12-13(7-11)22-8-21-12/h2-7,16H,8H2,1H3,(H,17,18).
What are the key properties of 3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid?
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid has a molecular weight of 335.34 g/mol, XLogP of 2.22, 4 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-ylsulfamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 8822258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).