methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate

C17H16N2O7S — CID 112999981

IUPACmethyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O7S/c1-24-17(21)11-2-4-12(5-3-11)19-16(20)9-18-27(22,23)13-6-7-14-15(8-13)26-10-25-14/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyMPUPOSBITNSJJF-UHFFFAOYSA-N
MW392.39 g/mol
LogP1.12
Rot. Bonds6

About methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate

methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate (PubChem CID 112999981) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate
PubChem CID112999981
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Namemethyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O7S/c1-24-17(21)11-2-4-12(5-3-11)19-16(20)9-18-27(22,23)13-6-7-14-15(8-13)26-10-25-14/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyMPUPOSBITNSJJF-UHFFFAOYSA-N
XLogP1.12
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(4-tert-butylphenyl)acetamide
CID 112997615
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 110407287
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
methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 112999985
methyl 4-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]benzoate
CID 24639142
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)sulfonylamino]acetamide
CID 1210774
3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 110606353
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)acetamide
CID 112999264
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
2-(1,3-benzodioxol-5-ylsulfonylamino)acetate
CID 7744996

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate (CID 112999981) is methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate?
The InChIKey is MPUPOSBITNSJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-24-17(21)11-2-4-12(5-3-11)19-16(20)9-18-27(22,23)13-6-7-14-15(8-13)26-10-25-14/h2-8,18H,9-10H2,1H3,(H,19,20).
What are the key properties of methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate?
methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate has a molecular weight of 392.39 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 112999981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).