3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid

C12H13N3O5S — CID 63117138

IUPAC3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H13N3O5S/c1-6-11(7(2)20-14-6)21(18,19)15-10-4-3-8(12(16)17)5-9(10)13/h3-5,15H,13H2,1-2H3,(H,16,17)
InChIKeyDOHHIQBQLIYPBD-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.37
Rot. Bonds4

About 3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid

3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 63117138) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
PubChem CID63117138
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H13N3O5S/c1-6-11(7(2)20-14-6)21(18,19)15-10-4-3-8(12(16)17)5-9(10)13/h3-5,15H,13H2,1-2H3,(H,16,17)
InChIKeyDOHHIQBQLIYPBD-UHFFFAOYSA-N
XLogP1.37
TPSA135.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.37
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

N-(2-amino-4-methylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 43259158
N-(2-amino-4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 28783259
N-(5-amino-2,4-difluorophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 43550970
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881181
ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 7400931
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid
CID 103847489
3-amino-4-(tert-butylsulfamoylamino)benzoic acid
CID 114804764
3-amino-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 81471487
N-[2-(hydroxymethyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 60640605
N-[4-(3-acetylanilino)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 112988188
N-(2-chloro-4-cyanophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 103791873
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide
CID 107799090

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid (CID 63117138) is 3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid is Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is DOHHIQBQLIYPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-6-11(7(2)20-14-6)21(18,19)15-10-4-3-8(12(16)17)5-9(10)13/h3-5,15H,13H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid?
3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid has a molecular weight of 311.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 63117138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).