5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid

C13H18BrNO4S2 — CID 60921143

IUPAC5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCC2CCCCC2)c(Br)s1
InChIInChI=1S/C13H18BrNO4S2/c14-12-11(8-10(20-12)13(16)17)21(18,19)15-7-6-9-4-2-1-3-5-9/h8-9,15H,1-7H2,(H,16,17)
InChIKeyLXJYQPGPYPQGOW-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.46
Rot. Bonds6

About 5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid

5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 60921143) has the molecular formula C13H18BrNO4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID60921143
Molecular FormulaC13H18BrNO4S2
Molecular Weight396.33 g/mol
Exact Mass394.99
IUPAC Name5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCC2CCCCC2)c(Br)s1
InChIInChI=1S/C13H18BrNO4S2/c14-12-11(8-10(20-12)13(16)17)21(18,19)15-7-6-9-4-2-1-3-5-9/h8-9,15H,1-7H2,(H,16,17)
InChIKeyLXJYQPGPYPQGOW-UHFFFAOYSA-N
XLogP3.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminoethylsulfamoyl)-5-bromothiophene-2-carboxylic acid
CID 61403030
5-bromo-4-(propylsulfamoyl)thiophene-2-carboxylic acid
CID 43173191
5-bromo-4-[(3-hydroxycyclohexyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106120610
5-bromo-4-[(2-methoxy-2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 113437801
5-bromo-4-[(3-methoxy-3-oxopropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43665900
5-bromo-4-[3-(2-hydroxyethoxy)propylsulfamoyl]thiophene-2-carboxylic acid
CID 106305253
5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 81042695
5-bromo-4-[3-(dimethylamino)propylsulfamoyl]thiophene-2-carboxylic acid
CID 43351443
5-bromo-4-[(2-methylcyclohexyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43362494
4-(cyclohexylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63328331
5-bromo-4-(4-methylsulfanylbutylsulfamoyl)thiophene-2-carboxylic acid
CID 113437789
4-(2-bicyclo[2.2.1]heptanylmethylsulfamoyl)-5-bromothiophene-2-carboxylic acid
CID 63683280

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid (CID 60921143) is 5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCCC2CCCCC2)c(Br)s1.
What is the InChIKey of 5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is LXJYQPGPYPQGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S2/c14-12-11(8-10(20-12)13(16)17)21(18,19)15-7-6-9-4-2-1-3-5-9/h8-9,15H,1-7H2,(H,16,17).
What are the key properties of 5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid?
5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 396.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 60921143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).