3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid

C13H12BrNO4S2 — CID 60745057

IUPAC3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H12BrNO4S2/c1-8-2-3-9(13(16)17)6-11(8)21(18,19)15-7-10-4-5-12(14)20-10/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyOGPMAFINOJAWKR-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.00
Rot. Bonds5

About 3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid

3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid (PubChem CID 60745057) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
PubChem CID60745057
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H12BrNO4S2/c1-8-2-3-9(13(16)17)6-11(8)21(18,19)15-7-10-4-5-12(14)20-10/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyOGPMAFINOJAWKR-UHFFFAOYSA-N
XLogP3.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61012975
4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 112726216
3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394852
5-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 103606955
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
CID 61127962
3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61281998
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid (CID 60745057) is 3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid?
The InChIKey is OGPMAFINOJAWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-8-2-3-9(13(16)17)6-11(8)21(18,19)15-7-10-4-5-12(14)20-10/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid?
3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid has a molecular weight of 390.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 60745057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).