5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid

C12H9BrFNO4S2 — CID 43362608

IUPAC5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2cccc(F)c2)c(Br)s1
InChIInChI=1S/C12H9BrFNO4S2/c13-11-10(5-9(20-11)12(16)17)21(18,19)15-6-7-2-1-3-8(14)4-7/h1-5,15H,6H2,(H,16,17)
InChIKeyNSCOIARIBYSUQR-UHFFFAOYSA-N
MW394.24 g/mol
LogP2.83
Rot. Bonds5

About 5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid

5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid (PubChem CID 43362608) has the molecular formula C12H9BrFNO4S2 and a molecular weight of 394.24 g/mol. Its IUPAC name is 5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid
PubChem CID43362608
Molecular FormulaC12H9BrFNO4S2
Molecular Weight394.24 g/mol
Exact Mass392.91
IUPAC Name5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2cccc(F)c2)c(Br)s1
InChIInChI=1S/C12H9BrFNO4S2/c13-11-10(5-9(20-11)12(16)17)21(18,19)15-6-7-2-1-3-8(14)4-7/h1-5,15H,6H2,(H,16,17)
InChIKeyNSCOIARIBYSUQR-UHFFFAOYSA-N
XLogP2.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61012975
5-bromo-4-[(1-methylpyrrol-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106415067
5-bromo-4-(pyridazin-3-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 106831690
N-[(3-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 81241692
4-(2-aminoethylsulfamoyl)-5-bromothiophene-2-carboxylic acid
CID 61403030
4-[(3-chlorophenyl)methylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328289
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160148
5-bromo-4-[(3,4-difluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 39825113
2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571876
5-amino-2-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43256679
5-bromo-4-[3-(dimethylamino)propylsulfamoyl]thiophene-2-carboxylic acid
CID 43351443

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid (CID 43362608) is 5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCc2cccc(F)c2)c(Br)s1.
What is the InChIKey of 5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is NSCOIARIBYSUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO4S2/c13-11-10(5-9(20-11)12(16)17)21(18,19)15-6-7-2-1-3-8(14)4-7/h1-5,15H,6H2,(H,16,17).
What are the key properties of 5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 394.24 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-fluorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 43362608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).