4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid

C12H16BrNO5S — CID 114362541

IUPAC4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCC(C)O)c1Br
InChIInChI=1S/C12H16BrNO5S/c1-7-5-9(12(16)17)6-10(11(7)13)20(18,19)14-4-3-8(2)15/h5-6,8,14-15H,3-4H2,1-2H3,(H,16,17)
InChIKeyQQQZODGXMKFRAV-UHFFFAOYSA-N
MW366.23 g/mol
LogP1.50
Rot. Bonds6

About 4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid

4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid (PubChem CID 114362541) has the molecular formula C12H16BrNO5S and a molecular weight of 366.23 g/mol. Its IUPAC name is 4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
PubChem CID114362541
Molecular FormulaC12H16BrNO5S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Name4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCC(C)O)c1Br
InChIInChI=1S/C12H16BrNO5S/c1-7-5-9(12(16)17)6-10(11(7)13)20(18,19)14-4-3-8(2)15/h5-6,8,14-15H,3-4H2,1-2H3,(H,16,17)
InChIKeyQQQZODGXMKFRAV-UHFFFAOYSA-N
XLogP1.50
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid
CID 114362874
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436
4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
CID 114362508
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 104654364
4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 114362175
4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
CID 114362735
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid (CID 114362541) is 4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCCC(C)O)c1Br.
What is the InChIKey of 4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid?
The InChIKey is QQQZODGXMKFRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S/c1-7-5-9(12(16)17)6-10(11(7)13)20(18,19)14-4-3-8(2)15/h5-6,8,14-15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid?
4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid has a molecular weight of 366.23 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid is sourced from PubChem (CID 114362541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).