3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid

C13H12BrNO4S2 — CID 43528174

IUPAC3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
SMILESCN(Cc1ccsc1)S(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H12BrNO4S2/c1-15(7-9-4-5-20-8-9)21(18,19)12-3-2-10(13(16)17)6-11(12)14/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyOTAHYAPMXSDQMQ-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.03
Rot. Bonds5

About 3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid

3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 43528174) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
PubChem CID43528174
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
SMILESCN(Cc1ccsc1)S(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H12BrNO4S2/c1-15(7-9-4-5-20-8-9)21(18,19)12-3-2-10(13(16)17)6-11(12)14/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyOTAHYAPMXSDQMQ-UHFFFAOYSA-N
XLogP3.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 43396637
4-[[methyl(thiophen-3-ylmethyl)sulfamoyl]methyl]benzoic acid
CID 43528166
4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 102930944
3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid
CID 61473152
2-hydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81241113
5-bromo-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-2-sulfonamide
CID 79932170
3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid
CID 60951075
4-amino-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43527986
3-bromo-4-(thiophen-3-ylsulfamoyl)benzoic acid
CID 66352575
4-hydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43528520
2,4-dibromo-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61216392
2,4-dibromo-N-[(3-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61217796

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid (CID 43528174) is 3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid is CN(Cc1ccsc1)S(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is OTAHYAPMXSDQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-15(7-9-4-5-20-8-9)21(18,19)12-3-2-10(13(16)17)6-11(12)14/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid?
3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 390.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43528174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).