3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid

C11H11N3O4S2 — CID 81471188

IUPAC3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
SMILESCc1csc(NS(=O)(=O)c2ccc(C(=O)O)cc2N)n1
InChIInChI=1S/C11H11N3O4S2/c1-6-5-19-11(13-6)14-20(17,18)9-3-2-7(10(15)16)4-8(9)12/h2-5H,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyDJYYYDPLEAGWMM-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.53
Rot. Bonds4

About 3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid

3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid (PubChem CID 81471188) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
PubChem CID81471188
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
SMILESCc1csc(NS(=O)(=O)c2ccc(C(=O)O)cc2N)n1
InChIInChI=1S/C11H11N3O4S2/c1-6-5-19-11(13-6)14-20(17,18)9-3-2-7(10(15)16)4-8(9)12/h2-5H,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyDJYYYDPLEAGWMM-UHFFFAOYSA-N
XLogP1.53
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.53
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

2-amino-4,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 29041434
3-amino-4-(thiophen-3-ylsulfamoyl)benzoic acid
CID 81471366
3-amino-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 81471487
5-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 43362517
3-amino-5-bromo-2-methyl-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 114378659
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 81470973
2-amino-N-(4-methyl-1,3-thiazol-2-yl)pyridine-3-sulfonamide
CID 62149608
3-amino-4-[(2-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 81470825
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
CID 106181236
3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
CID 81452961
3-amino-4-bromo-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 115328636
methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate
CID 29031266

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid (CID 81471188) is 3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid is Cc1csc(NS(=O)(=O)c2ccc(C(=O)O)cc2N)n1.
What is the InChIKey of 3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid?
The InChIKey is DJYYYDPLEAGWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c1-6-5-19-11(13-6)14-20(17,18)9-3-2-7(10(15)16)4-8(9)12/h2-5H,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid?
3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81471188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).