3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid

C13H12BrNO4S2 — CID 61473152

IUPAC3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCc2ccsc2)c(Br)c1
InChIInChI=1S/C13H12BrNO4S2/c14-11-7-10(13(16)17)1-2-12(11)21(18,19)15-5-3-9-4-6-20-8-9/h1-2,4,6-8,15H,3,5H2,(H,16,17)
InChIKeyRPJYYQBCEDRIQP-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.73
Rot. Bonds6

About 3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid

3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid (PubChem CID 61473152) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid
PubChem CID61473152
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCc2ccsc2)c(Br)c1
InChIInChI=1S/C13H12BrNO4S2/c14-11-7-10(13(16)17)1-2-12(11)21(18,19)15-5-3-9-4-6-20-8-9/h1-2,4,6-8,15H,3,5H2,(H,16,17)
InChIKeyRPJYYQBCEDRIQP-UHFFFAOYSA-N
XLogP2.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(thiophen-3-ylsulfamoyl)benzoic acid
CID 66352575
3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 43528174
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888
3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83201896
5-amino-4-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 114625464
3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426972
5-(2-thiophen-3-ylethylsulfamoyl)furan-2-carboxylic acid
CID 61473467
4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid
CID 104655952
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 114379338
2-bromo-5-(ethylaminomethyl)-N-(2-thiophen-3-ylethyl)thiophene-3-sulfonamide
CID 106050019
4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 107812320

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid (CID 61473152) is 3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCCc2ccsc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid?
The InChIKey is RPJYYQBCEDRIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c14-11-7-10(13(16)17)1-2-12(11)21(18,19)15-5-3-9-4-6-20-8-9/h1-2,4,6-8,15H,3,5H2,(H,16,17).
What are the key properties of 3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid?
3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid has a molecular weight of 390.28 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 61473152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).