3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid

C12H11BrN2O5S — CID 81480259

IUPAC3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1nonc1CS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C12H11BrN2O5S/c1-6-9(13)3-8(12(16)17)4-11(6)21(18,19)5-10-7(2)14-20-15-10/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyDOWISWQTHIBSJG-UHFFFAOYSA-N
MW375.20 g/mol
LogP2.12
Rot. Bonds4

About 3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid

3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 81480259) has the molecular formula C12H11BrN2O5S and a molecular weight of 375.20 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID81480259
Molecular FormulaC12H11BrN2O5S
Molecular Weight375.20 g/mol
Exact Mass373.96
IUPAC Name3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1nonc1CS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C12H11BrN2O5S/c1-6-9(13)3-8(12(16)17)4-11(6)21(18,19)5-10-7(2)14-20-15-10/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyDOWISWQTHIBSJG-UHFFFAOYSA-N
XLogP2.12
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-difluoro-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 105116103
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CID 81487887
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
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3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
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3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid
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3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
CID 114525765
3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 81480056
3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid
CID 106454152
3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
CID 81479863
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 81488528

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid (CID 81480259) is 3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid is Cc1nonc1CS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C.
What is the InChIKey of 3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is DOWISWQTHIBSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5S/c1-6-9(13)3-8(12(16)17)4-11(6)21(18,19)5-10-7(2)14-20-15-10/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid has a molecular weight of 375.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 81480259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).