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

C14H11NO6S — CID 2161805

IUPAC3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11NO6S/c16-14(17)9-2-1-3-11(6-9)22(18,19)15-10-4-5-12-13(7-10)21-8-20-12/h1-7,15H,8H2,(H,16,17)
InChIKeyMZAMQYQULKHFKP-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.91
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid (PubChem CID 2161805) has the molecular formula C14H11NO6S and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid
PubChem CID2161805
Molecular FormulaC14H11NO6S
Molecular Weight321.31 g/mol
Exact Mass321.03
IUPAC Name3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11NO6S/c16-14(17)9-2-1-3-11(6-9)22(18,19)15-10-4-5-12-13(7-10)21-8-20-12/h1-7,15H,8H2,(H,16,17)
InChIKeyMZAMQYQULKHFKP-UHFFFAOYSA-N
XLogP1.91
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-Methoxyphenyl)sulfamoyl]benzoic acid
CID 766535
4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfamoyl)-benzoic acid
CID 861493
4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
CID 2486492
(E)-3-[3-(Benzo[1,3]dioxol-5-ylsulfamoyl)-4-methoxy-phenyl]-acrylic acid
CID 1325325
3-(((1,3-Dioxaindan-5-yl)methyl)sulfamoyl)benzoic acid
CID 2412063
4-[(4-methoxyphenyl)sulfamoyl]benzoic Acid
CID 2376812
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
CID 858777
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
CID 858780
N-(1,3-benzodioxol-5-yl)-3-(diethylsulfamoyl)benzamide
CID 1087778
N-1,3-benzodioxol-5-yl-3-(1-pyrrolidinylsulfonyl)benzamide
CID 1528124
(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2527080
N-(1,3-benzodioxol-5-yl)-3-(dipropylsulfamoyl)benzamide
CID 2582397

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid (CID 2161805) is 3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid?
The InChIKey is MZAMQYQULKHFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6S/c16-14(17)9-2-1-3-11(6-9)22(18,19)15-10-4-5-12-13(7-10)21-8-20-12/h1-7,15H,8H2,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid?
3-(1,3-benzodioxol-5-ylsulfamoyl)benzoic acid has a molecular weight of 321.31 g/mol, XLogP of 1.91, 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)benzoic acid is sourced from PubChem (CID 2161805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).