methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate

C10H15N3O6S2 — CID 102930963

IUPACmethyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCCS(N)(=O)=O
InChIInChI=1S/C10H15N3O6S2/c1-19-10(14)8-3-2-7(11)6-9(8)21(17,18)13-4-5-20(12,15)16/h2-3,6,13H,4-5,11H2,1H3,(H2,12,15,16)
InChIKeyKRMCWXRXMNLGTB-UHFFFAOYSA-N
MW337.38 g/mol
LogP-1.38
Rot. Bonds6

About methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate

methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate (PubChem CID 102930963) has the molecular formula C10H15N3O6S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
PubChem CID102930963
Molecular FormulaC10H15N3O6S2
Molecular Weight337.38 g/mol
Exact Mass337.04
IUPAC Namemethyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCCS(N)(=O)=O
InChIInChI=1S/C10H15N3O6S2/c1-19-10(14)8-3-2-7(11)6-9(8)21(17,18)13-4-5-20(12,15)16/h2-3,6,13H,4-5,11H2,1H3,(H2,12,15,16)
InChIKeyKRMCWXRXMNLGTB-UHFFFAOYSA-N
XLogP-1.38
TPSA158.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
CID 102930965
methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
CID 102931018
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 4-amino-2-(3-ethoxypropylsulfamoyl)benzoate
CID 102930814
methyl 5-amino-2-(propylsulfamoyl)benzoate
CID 113402800
4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid
CID 102931171
methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate
CID 102931641
methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate
CID 102931175
methyl 4-amino-2-(2-methylsulfinylpropylsulfamoyl)benzoate
CID 102931650
methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate
CID 102931236
methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate
CID 102931258

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate?
The IUPAC name of methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate (CID 102930963) is methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)NCCS(N)(=O)=O.
What is the InChIKey of methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate?
The InChIKey is KRMCWXRXMNLGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6S2/c1-19-10(14)8-3-2-7(11)6-9(8)21(17,18)13-4-5-20(12,15)16/h2-3,6,13H,4-5,11H2,1H3,(H2,12,15,16).
What are the key properties of methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate?
methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate has a molecular weight of 337.38 g/mol, XLogP of -1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate is sourced from PubChem (CID 102930963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).