3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid

C16H14N2O7S — CID 110606353

IUPAC3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid
SMILESO=C(CNS(=O)(=O)c1cccc(C(=O)O)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O7S/c19-15(18-11-4-5-13-14(7-11)25-9-24-13)8-17-26(22,23)12-3-1-2-10(6-12)16(20)21/h1-7,17H,8-9H2,(H,18,19)(H,20,21)
InChIKeyZHZAZPHTZSPTEB-UHFFFAOYSA-N
MW378.36 g/mol
LogP1.03
Rot. Bonds6

About 3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid

3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid (PubChem CID 110606353) has the molecular formula C16H14N2O7S and a molecular weight of 378.36 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid
PubChem CID110606353
Molecular FormulaC16H14N2O7S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Name3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid
SMILESO=C(CNS(=O)(=O)c1cccc(C(=O)O)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O7S/c19-15(18-11-4-5-13-14(7-11)25-9-24-13)8-17-26(22,23)12-3-1-2-10(6-12)16(20)21/h1-7,17H,8-9H2,(H,18,19)(H,20,21)
InChIKeyZHZAZPHTZSPTEB-UHFFFAOYSA-N
XLogP1.03
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)acetamide
CID 110370505
N-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 110370490
N-(3-acetamidophenyl)-2-(1,3-benzodioxol-5-ylsulfonylamino)acetamide
CID 112999713
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)sulfonylamino]acetamide
CID 1210774
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(4-tert-butylphenyl)acetamide
CID 112997615
methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate
CID 112999981
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 110407287
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 9320921
N-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfonylamino]acetamide
CID 110370513
N-(1,3-benzodioxol-5-yl)-2-(3-phenylpropylsulfonylamino)acetamide
CID 110370518
N-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 9313924
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetamide
CID 110295806

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid (CID 110606353) is 3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid is O=C(CNS(=O)(=O)c1cccc(C(=O)O)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The InChIKey is ZHZAZPHTZSPTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7S/c19-15(18-11-4-5-13-14(7-11)25-9-24-13)8-17-26(22,23)12-3-1-2-10(6-12)16(20)21/h1-7,17H,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid has a molecular weight of 378.36 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 110606353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).