3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid

C9H8N4O5S2 — CID 102695581

IUPAC3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)Nc1nnns1
InChIInChI=1S/C9H8N4O5S2/c1-18-6-4-5(8(14)15)2-3-7(6)20(16,17)11-9-10-12-13-19-9/h2-4H,1H3,(H,14,15)(H,10,11,13)
InChIKeyMNPJOCIVSVDFGG-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.44
Rot. Bonds5

About 3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid

3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid (PubChem CID 102695581) has the molecular formula C9H8N4O5S2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid
PubChem CID102695581
Molecular FormulaC9H8N4O5S2
Molecular Weight316.32 g/mol
Exact Mass315.99
IUPAC Name3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)Nc1nnns1
InChIInChI=1S/C9H8N4O5S2/c1-18-6-4-5(8(14)15)2-3-7(6)20(16,17)11-9-10-12-13-19-9/h2-4H,1H3,(H,14,15)(H,10,11,13)
InChIKeyMNPJOCIVSVDFGG-UHFFFAOYSA-N
XLogP0.44
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-methoxy-4-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 102694633
4-ethyl-3-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911938
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911956
3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide
CID 106998596
methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate
CID 102931797
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid
CID 102695497
3-methoxy-4-[(1-methylcyclopropyl)sulfamoyl]benzoic acid
CID 102695439
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 45330107
3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid
CID 102695480

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid (CID 102695581) is 3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)Nc1nnns1.
What is the InChIKey of 3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid?
The InChIKey is MNPJOCIVSVDFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O5S2/c1-18-6-4-5(8(14)15)2-3-7(6)20(16,17)11-9-10-12-13-19-9/h2-4H,1H3,(H,14,15)(H,10,11,13).
What are the key properties of 3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid?
3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid has a molecular weight of 316.32 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 102695581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).