4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid

C10H12BrNO5S — CID 114361339

IUPAC4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCO)c1Br
InChIInChI=1S/C10H12BrNO5S/c1-6-4-7(10(14)15)5-8(9(6)11)18(16,17)12-2-3-13/h4-5,12-13H,2-3H2,1H3,(H,14,15)
InChIKeyJTMPOEIJECKNES-UHFFFAOYSA-N
MW338.18 g/mol
LogP0.73
Rot. Bonds5

About 4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid

4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid (PubChem CID 114361339) has the molecular formula C10H12BrNO5S and a molecular weight of 338.18 g/mol. Its IUPAC name is 4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
PubChem CID114361339
Molecular FormulaC10H12BrNO5S
Molecular Weight338.18 g/mol
Exact Mass336.96
IUPAC Name4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCO)c1Br
InChIInChI=1S/C10H12BrNO5S/c1-6-4-7(10(14)15)5-8(9(6)11)18(16,17)12-2-3-13/h4-5,12-13H,2-3H2,1H3,(H,14,15)
InChIKeyJTMPOEIJECKNES-UHFFFAOYSA-N
XLogP0.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541
4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 114362175
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
CID 114362508
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436
4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 104654364
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
CID 114362735
4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid
CID 114362874
4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid
CID 114362746
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3-(2-hydroxyethylsulfamoyl)-4-methylbenzoate
CID 7024656

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid (CID 114361339) is 4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCCO)c1Br.
What is the InChIKey of 4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid?
The InChIKey is JTMPOEIJECKNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO5S/c1-6-4-7(10(14)15)5-8(9(6)11)18(16,17)12-2-3-13/h4-5,12-13H,2-3H2,1H3,(H,14,15).
What are the key properties of 4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid?
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid has a molecular weight of 338.18 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid is sourced from PubChem (CID 114361339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).