5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid

C12H18BrNO5S2 — CID 66172242

IUPAC5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCC(C)CC(C)(O)CNS(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C12H18BrNO5S2/c1-7(2)5-12(3,17)6-14-21(18,19)9-4-8(11(15)16)20-10(9)13/h4,7,14,17H,5-6H2,1-3H3,(H,15,16)
InChIKeyZBCNCYDMBCQSLO-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.28
Rot. Bonds7

About 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid

5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 66172242) has the molecular formula C12H18BrNO5S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID66172242
Molecular FormulaC12H18BrNO5S2
Molecular Weight400.32 g/mol
Exact Mass398.98
IUPAC Name5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCC(C)CC(C)(O)CNS(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C12H18BrNO5S2/c1-7(2)5-12(3,17)6-14-21(18,19)9-4-8(11(15)16)20-10(9)13/h4,7,14,17H,5-6H2,1-3H3,(H,15,16)
InChIKeyZBCNCYDMBCQSLO-UHFFFAOYSA-N
XLogP2.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic 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

5-bromo-4-[(2-methoxy-2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 113437801
5-bromo-4-[(2-hydroxy-4-methylpentyl)sulfamoyl]thiophene-2-carboxylic acid
CID 107151279
5-bromo-4-(propylsulfamoyl)thiophene-2-carboxylic acid
CID 43173191
5-bromo-4-[(4-hydroxy-2-methylbutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 66089672
methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate
CID 65113005
4-(2-aminoethylsulfamoyl)-5-bromothiophene-2-carboxylic acid
CID 61403030
5-bromo-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 106185553
4-[(2-hydroxy-2-methylbutyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 65105337
2,4-dibromo-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66180968
5-bromo-4-[(3-methoxy-3-oxopropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43665900
5-bromo-4-[3-(dimethylamino)propylsulfamoyl]thiophene-2-carboxylic acid
CID 43351443
2,5-dibromo-N-(2-hydroxy-2-methylbutyl)thiophene-3-sulfonamide
CID 65113447

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid (CID 66172242) is 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid is CC(C)CC(C)(O)CNS(=O)(=O)c1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is ZBCNCYDMBCQSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO5S2/c1-7(2)5-12(3,17)6-14-21(18,19)9-4-8(11(15)16)20-10(9)13/h4,7,14,17H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 400.32 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 66172242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).