methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate

C11H17N3O4S — CID 106341902

IUPACmethyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
SMILESCNS(=O)(=O)CCNc1ccc(N)cc1C(=O)OC
InChIInChI=1S/C11H17N3O4S/c1-13-19(16,17)6-5-14-10-4-3-8(12)7-9(10)11(15)18-2/h3-4,7,13-14H,5-6,12H2,1-2H3
InChIKeyIGOCXNNKSGMHSF-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.02
Rot. Bonds6

About methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate

methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate (PubChem CID 106341902) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
PubChem CID106341902
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Namemethyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
SMILESCNS(=O)(=O)CCNc1ccc(N)cc1C(=O)OC
InChIInChI=1S/C11H17N3O4S/c1-13-19(16,17)6-5-14-10-4-3-8(12)7-9(10)11(15)18-2/h3-4,7,13-14H,5-6,12H2,1-2H3
InChIKeyIGOCXNNKSGMHSF-UHFFFAOYSA-N
XLogP0.02
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.02
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 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
CID 106341818
2-(4-amino-2-fluoroanilino)-N-methylethanesulfonamide
CID 106334008
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115661
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271
2-(2-amino-4-methoxyanilino)-N-methylethanesulfonamide
CID 106333993
5-bromo-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342777
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate (CID 106341902) is methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate is CNS(=O)(=O)CCNc1ccc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate?
The InChIKey is IGOCXNNKSGMHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-13-19(16,17)6-5-14-10-4-3-8(12)7-9(10)11(15)18-2/h3-4,7,13-14H,5-6,12H2,1-2H3.
What are the key properties of methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate?
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate has a molecular weight of 287.34 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate is sourced from PubChem (CID 106341902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).