4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid

C13H18BrNO5S — CID 79378929

IUPAC4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H18BrNO5S/c1-4-15(8-13(2,3)18)21(19,20)11-7-9(12(16)17)5-6-10(11)14/h5-7,18H,4,8H2,1-3H3,(H,16,17)
InChIKeyPYTFWEVIZDBGIH-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.93
Rot. Bonds6

About 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid

4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid (PubChem CID 79378929) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
PubChem CID79378929
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H18BrNO5S/c1-4-15(8-13(2,3)18)21(19,20)11-7-9(12(16)17)5-6-10(11)14/h5-7,18H,4,8H2,1-3H3,(H,16,17)
InChIKeyPYTFWEVIZDBGIH-UHFFFAOYSA-N
XLogP1.93
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 79378930
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
5-amino-2-bromo-N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79381757
5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114625910
3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 60951989
methyl 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378667
5-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-sulfonamide
CID 79386615
3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656578
2-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79380463
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide
CID 79379246
2,4-dibromo-5-(diethylsulfamoyl)benzoic acid
CID 20506124

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid (CID 79378929) is 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid is CCN(CC(C)(C)O)S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid?
The InChIKey is PYTFWEVIZDBGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-4-15(8-13(2,3)18)21(19,20)11-7-9(12(16)17)5-6-10(11)14/h5-7,18H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid?
4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid has a molecular weight of 380.26 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 79378929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).