3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid

C13H12BrNO4S2 — CID 102749098

IUPAC3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1cccc(NS(=O)(=O)c2c(C)csc2C(=O)O)c1Br
InChIInChI=1S/C13H12BrNO4S2/c1-7-4-3-5-9(10(7)14)15-21(18,19)12-8(2)6-20-11(12)13(16)17/h3-6,15H,1-2H3,(H,16,17)
InChIKeyNHHLMWXTXJRLTM-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.63
Rot. Bonds4

About 3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid

3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 102749098) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
PubChem CID102749098
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1cccc(NS(=O)(=O)c2c(C)csc2C(=O)O)c1Br
InChIInChI=1S/C13H12BrNO4S2/c1-7-4-3-5-9(10(7)14)15-21(18,19)12-8(2)6-20-11(12)13(16)17/h3-6,15H,1-2H3,(H,16,17)
InChIKeyNHHLMWXTXJRLTM-UHFFFAOYSA-N
XLogP3.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747563
3-[(3-bromophenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747592
3-[(5-bromo-2-fluorophenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748061
3-[(2,6-dichlorophenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747945
4-methyl-3-[(6-methyl-2-pyridinyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102747825
4-methyl-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102747571
3-[(5-bromo-6-methyl-2-pyridinyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748976
3-[[3-(hydroxymethyl)phenyl]sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748150
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102747696
2-amino-N-(2-bromo-3-methylphenyl)-3,6-dimethylbenzenesulfonamide
CID 103171680
N-(2-bromo-3-methylphenyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107327344
4-methyl-3-[(5-methyl-3-pyridinyl)sulfamoyl]thiophene-2-carboxylic acid
CID 107584635

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid (CID 102749098) is 3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid is Cc1cccc(NS(=O)(=O)c2c(C)csc2C(=O)O)c1Br.
What is the InChIKey of 3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is NHHLMWXTXJRLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-7-4-3-5-9(10(7)14)15-21(18,19)12-8(2)6-20-11(12)13(16)17/h3-6,15H,1-2H3,(H,16,17).
What are the key properties of 3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 390.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102749098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).