2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid

C12H12N2O6S — CID 81176901

IUPAC2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCc1ccon1
InChIInChI=1S/C12H12N2O6S/c1-7-4-10(15)9(12(16)17)5-11(7)21(18,19)13-6-8-2-3-20-14-8/h2-5,13,15H,6H2,1H3,(H,16,17)
InChIKeyBMHAJKUTJOWFJA-UHFFFAOYSA-N
MW312.30 g/mol
LogP0.87
Rot. Bonds5

About 2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid

2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 81176901) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
PubChem CID81176901
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCc1ccon1
InChIInChI=1S/C12H12N2O6S/c1-7-4-10(15)9(12(16)17)5-11(7)21(18,19)13-6-8-2-3-20-14-8/h2-5,13,15H,6H2,1H3,(H,16,17)
InChIKeyBMHAJKUTJOWFJA-UHFFFAOYSA-N
XLogP0.87
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-3-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
CID 81176902
5-bromo-2-methyl-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 79477683
5-bromo-2-fluoro-3-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
CID 81176900
5-chloro-2-methoxy-4-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
CID 139003553
2-methyl-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 79477364
2-amino-4,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 81169956
2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid
CID 61403390
5-(3-aminopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62268095
2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 63966404
5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62666189
2-hydroxy-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43499094
2,6-dimethyl-4-(methylamino)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 107329060

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid (CID 81176901) is 2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid is Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCc1ccon1.
What is the InChIKey of 2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is BMHAJKUTJOWFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-7-4-10(15)9(12(16)17)5-11(7)21(18,19)13-6-8-2-3-20-14-8/h2-5,13,15H,6H2,1H3,(H,16,17).
What are the key properties of 2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid?
2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid has a molecular weight of 312.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 81176901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).