methyl 2-amino-3-(2-sulfamoylethylamino)benzoate

C10H15N3O4S — CID 115544871

IUPACmethyl 2-amino-3-(2-sulfamoylethylamino)benzoate
SMILESCOC(=O)c1cccc(NCCS(N)(=O)=O)c1N
InChIInChI=1S/C10H15N3O4S/c1-17-10(14)7-3-2-4-8(9(7)11)13-5-6-18(12,15)16/h2-4,13H,5-6,11H2,1H3,(H2,12,15,16)
InChIKeyKOHQNNXLYNYGDL-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.24
Rot. Bonds5

About methyl 2-amino-3-(2-sulfamoylethylamino)benzoate

methyl 2-amino-3-(2-sulfamoylethylamino)benzoate (PubChem CID 115544871) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 2-amino-3-(2-sulfamoylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-sulfamoylethylamino)benzoate
PubChem CID115544871
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Namemethyl 2-amino-3-(2-sulfamoylethylamino)benzoate
SMILESCOC(=O)c1cccc(NCCS(N)(=O)=O)c1N
InChIInChI=1S/C10H15N3O4S/c1-17-10(14)7-3-2-4-8(9(7)11)13-5-6-18(12,15)16/h2-4,13H,5-6,11H2,1H3,(H2,12,15,16)
InChIKeyKOHQNNXLYNYGDL-UHFFFAOYSA-N
XLogP-0.24
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115197
2-amino-3-(2-methylsulfonylethylamino)benzamide
CID 115544080
ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
CID 115545631
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
2-(2-sulfamoylethylamino)benzoic acid
CID 62231211
methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
CID 115546270
methyl 2-amino-3-(3-morpholin-4-ylpropylamino)benzoate
CID 115544710
methyl 3-amino-2-methyl-4-(2-methylsulfonylethylamino)benzoate
CID 177149288
2-amino-3-(3-methylsulfonylpropylamino)benzamide
CID 115545630
methyl 2-amino-3-(2-ethoxypropylamino)benzoate
CID 113478138
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-sulfamoylethylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(2-sulfamoylethylamino)benzoate (CID 115544871) is methyl 2-amino-3-(2-sulfamoylethylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-sulfamoylethylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-sulfamoylethylamino)benzoate is COC(=O)c1cccc(NCCS(N)(=O)=O)c1N.
What is the InChIKey of methyl 2-amino-3-(2-sulfamoylethylamino)benzoate?
The InChIKey is KOHQNNXLYNYGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-17-10(14)7-3-2-4-8(9(7)11)13-5-6-18(12,15)16/h2-4,13H,5-6,11H2,1H3,(H2,12,15,16).
What are the key properties of methyl 2-amino-3-(2-sulfamoylethylamino)benzoate?
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate has a molecular weight of 273.31 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-sulfamoylethylamino)benzoate is sourced from PubChem (CID 115544871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).