5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid

C12H9BrClNO4S2 — CID 39824334

IUPAC5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)O)sc2Br)cc1Cl
InChIInChI=1S/C12H9BrClNO4S2/c1-6-2-3-7(4-8(6)14)15-21(18,19)10-5-9(12(16)17)20-11(10)13/h2-5,15H,1H3,(H,16,17)
InChIKeyCUBWTXFVJZJMCK-UHFFFAOYSA-N
MW410.70 g/mol
LogP3.97
Rot. Bonds4

About 5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid

5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 39824334) has the molecular formula C12H9BrClNO4S2 and a molecular weight of 410.70 g/mol. Its IUPAC name is 5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID39824334
Molecular FormulaC12H9BrClNO4S2
Molecular Weight410.70 g/mol
Exact Mass408.88
IUPAC Name5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)O)sc2Br)cc1Cl
InChIInChI=1S/C12H9BrClNO4S2/c1-6-2-3-7(4-8(6)14)15-21(18,19)10-5-9(12(16)17)20-11(10)13/h2-5,15H,1H3,(H,16,17)
InChIKeyCUBWTXFVJZJMCK-UHFFFAOYSA-N
XLogP3.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(3,4-difluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 39825113
5-bromo-4-[(2,5-dichlorophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43351434
5-bromo-4-[(2-bromo-5-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 82745764
5-bromo-4-[(3-methyl-2-pyridinyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43362570
5-bromo-4-[(4-methyl-3-pyridinyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63327256
2-amino-4-bromo-N-(3-chloro-4-methylphenyl)benzenesulfonamide
CID 43258121
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
5-[(3-bromo-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63334136
5-bromo-4-[(4-methyl-2-pyridinyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43173260
5-bromo-4-[(5-bromo-6-methyl-2-pyridinyl)sulfamoyl]thiophene-2-carboxylic acid
CID 79041139
4-[(4-iodophenyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63327978
5-bromo-4-(propylsulfamoyl)thiophene-2-carboxylic acid
CID 43173191

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid (CID 39824334) is 5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid is Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)sc2Br)cc1Cl.
What is the InChIKey of 5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is CUBWTXFVJZJMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO4S2/c1-6-2-3-7(4-8(6)14)15-21(18,19)10-5-9(12(16)17)20-11(10)13/h2-5,15H,1H3,(H,16,17).
What are the key properties of 5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 410.70 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-chloro-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 39824334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).