4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid

C15H13NO6S — CID 872598

IUPAC4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H13NO6S/c17-15(18)11-2-4-12(5-3-11)23(19,20)16-8-10-1-6-13-14(7-10)22-9-21-13/h1-7,16H,8-9H2,(H,17,18)
InChIKeyMKWOAXAEXKGAAG-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.59
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid

4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid (PubChem CID 872598) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid
PubChem CID872598
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H13NO6S/c17-15(18)11-2-4-12(5-3-11)23(19,20)16-8-10-1-6-13-14(7-10)22-9-21-13/h1-7,16H,8-9H2,(H,17,18)
InChIKeyMKWOAXAEXKGAAG-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

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Related Compounds

N-[2-(4-sulfamoylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 742896
3,4-Dimethoxy-beta-[[(4-methylphenyl)sulfonyl]amino]benzenepropanoic acid
CID 651622
3-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}sulfonyl)benzoic acid
CID 1263683
3-(((1,3-Dioxaindan-5-yl)methyl)sulfamoyl)benzoic acid
CID 2412063
N-(1,3-benzodioxol-5-ylmethyl)-4-(dipropylsulfamoyl)benzamide
CID 1128080
N-(1,3-benzodioxol-5-ylmethyl)-4-(diethylsulfamoyl)benzamide
CID 2597166
Methyl 3-(1,3-benzodioxol-5-yl)-3-{[(4-methoxyphenyl)sulfonyl]amino}propanoate
CID 3845731
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-(1,3-benzodioxol-5-ylmethyl)butanamide
CID 16291101
4-[(4-acetylphenyl)sulfonylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-methylbutanamide
CID 16297519
(2S,6S)-2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102613
N-(4-sulfamoylbenzyl)-1,3-benzodioxole-5-carboxamide
CID 2572524
N-(1,3-benzodioxol-5-ylmethyl)benzenesulfonamide
CID 733021

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid (CID 872598) is 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid?
The InChIKey is MKWOAXAEXKGAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c17-15(18)11-2-4-12(5-3-11)23(19,20)16-8-10-1-6-13-14(7-10)22-9-21-13/h1-7,16H,8-9H2,(H,17,18).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid?
4-(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 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 872598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).