methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate

C9H9N5O4S2 — CID 102931797

IUPACmethyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)Nc1nnns1
InChIInChI=1S/C9H9N5O4S2/c1-18-8(15)6-3-2-5(10)4-7(6)20(16,17)12-9-11-13-14-19-9/h2-4H,10H2,1H3,(H,11,12,14)
InChIKeyZEPGBBAEWSHMQX-UHFFFAOYSA-N
MW315.34 g/mol
LogP0.10
Rot. Bonds4

About methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate

methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate (PubChem CID 102931797) has the molecular formula C9H9N5O4S2 and a molecular weight of 315.34 g/mol. Its IUPAC name is methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate
PubChem CID102931797
Molecular FormulaC9H9N5O4S2
Molecular Weight315.34 g/mol
Exact Mass315.01
IUPAC Namemethyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)Nc1nnns1
InChIInChI=1S/C9H9N5O4S2/c1-18-8(15)6-3-2-5(10)4-7(6)20(16,17)12-9-11-13-14-19-9/h2-4H,10H2,1H3,(H,11,12,14)
InChIKeyZEPGBBAEWSHMQX-UHFFFAOYSA-N
XLogP0.10
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-fluoro-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114911741
4-amino-2-chloro-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114911735
methyl 4-amino-2-(pyridin-2-ylsulfamoyl)benzoate
CID 102930757
methyl 4-amino-2-[(4-methyl-1H-pyrazol-5-yl)sulfamoyl]benzoate
CID 102931590
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
CID 102931018
3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 102695581
methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
CID 102931597
methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
CID 102930963
2-amino-5-chloro-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114911766
methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
CID 102930965

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate (CID 102931797) is methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)Nc1nnns1.
What is the InChIKey of methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate?
The InChIKey is ZEPGBBAEWSHMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4S2/c1-18-8(15)6-3-2-5(10)4-7(6)20(16,17)12-9-11-13-14-19-9/h2-4H,10H2,1H3,(H,11,12,14).
What are the key properties of methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate?
methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate has a molecular weight of 315.34 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate is sourced from PubChem (CID 102931797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).