3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid

C10H13N3O5S — CID 81471119

IUPAC3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
SMILESCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C10H13N3O5S/c1-13(5-9(12)14)19(17,18)8-3-2-6(10(15)16)4-7(8)11/h2-4H,5,11H2,1H3,(H2,12,14)(H,15,16)
InChIKeyDVTHUURLXZVKLS-UHFFFAOYSA-N
MW287.30 g/mol
LogP-0.93
Rot. Bonds5

About 3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid

3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid (PubChem CID 81471119) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
PubChem CID81471119
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
SMILESCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C10H13N3O5S/c1-13(5-9(12)14)19(17,18)8-3-2-6(10(15)16)4-7(8)11/h2-4H,5,11H2,1H3,(H2,12,14)(H,15,16)
InChIKeyDVTHUURLXZVKLS-UHFFFAOYSA-N
XLogP-0.93
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
CID 81471129
3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
CID 43374042
2-[(2-amino-4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 64900206
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 81470891
3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 81471352
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 43374078
2-[(3-amino-2,4-difluorophenyl)sulfonyl-methylamino]acetamide
CID 107343162
methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate
CID 81466282
3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
CID 55154919
3-amino-4-(diethylsulfamoyl)benzamide
CID 81470581
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
CID 106181236

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid (CID 81471119) is 3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid is CN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid?
The InChIKey is DVTHUURLXZVKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-13(5-9(12)14)19(17,18)8-3-2-6(10(15)16)4-7(8)11/h2-4H,5,11H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid?
3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid has a molecular weight of 287.30 g/mol, XLogP of -0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 81471119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).