dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate

C13H18N2O7S — CID 167980485

IUPACdimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate
SMILESCCN(C)S(=O)(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1O
InChIInChI=1S/C13H18N2O7S/c1-5-15(2)23(19,20)14-10-7-8(12(17)21-3)6-9(11(10)16)13(18)22-4/h6-7,14,16H,5H2,1-4H3
InChIKeyQJSQKQYYKMGCJY-UHFFFAOYSA-N
MW346.36 g/mol
LogP0.57
Rot. Bonds6

About dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate

dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate (PubChem CID 167980485) has the molecular formula C13H18N2O7S and a molecular weight of 346.36 g/mol. Its IUPAC name is dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate
PubChem CID167980485
Molecular FormulaC13H18N2O7S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Namedimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate
SMILESCCN(C)S(=O)(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1O
InChIInChI=1S/C13H18N2O7S/c1-5-15(2)23(19,20)14-10-7-8(12(17)21-3)6-9(11(10)16)13(18)22-4/h6-7,14,16H,5H2,1-4H3
InChIKeyQJSQKQYYKMGCJY-UHFFFAOYSA-N
XLogP0.57
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate (CID 167980485) is dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate is CCN(C)S(=O)(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1O.
What is the InChIKey of dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is QJSQKQYYKMGCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O7S/c1-5-15(2)23(19,20)14-10-7-8(12(17)21-3)6-9(11(10)16)13(18)22-4/h6-7,14,16H,5H2,1-4H3.
What are the key properties of dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate?
dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 346.36 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[ethyl(methyl)sulfamoyl]amino]-4-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 167980485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).