5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid

C12H9BrFNO4S2 — CID 60745473

IUPAC5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2ccc(Br)s2)ccc1F
InChIInChI=1S/C12H9BrFNO4S2/c13-11-4-1-7(20-11)6-15-21(18,19)8-2-3-10(14)9(5-8)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyGCXXOSUVEPASSZ-UHFFFAOYSA-N
MW394.24 g/mol
LogP2.83
Rot. Bonds5

About 5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid

5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid (PubChem CID 60745473) has the molecular formula C12H9BrFNO4S2 and a molecular weight of 394.24 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
PubChem CID60745473
Molecular FormulaC12H9BrFNO4S2
Molecular Weight394.24 g/mol
Exact Mass392.91
IUPAC Name5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2ccc(Br)s2)ccc1F
InChIInChI=1S/C12H9BrFNO4S2/c13-11-4-1-7(20-11)6-15-21(18,19)8-2-3-10(14)9(5-8)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyGCXXOSUVEPASSZ-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

4-amino-N-[(5-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 61127357
2-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 106379581
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106699777
4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide
CID 106920245
3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
CID 61127962
5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61012975
N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
CID 106044406
5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid
CID 103962540
3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
CID 60745057
2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654829
4-(benzylsulfamoyl)-2-fluorobenzoic acid
CID 91441664
N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
CID 90613039

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid (CID 60745473) is 5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)NCc2ccc(Br)s2)ccc1F.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid?
The InChIKey is GCXXOSUVEPASSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO4S2/c13-11-4-1-7(20-11)6-15-21(18,19)8-2-3-10(14)9(5-8)12(16)17/h1-5,15H,6H2,(H,16,17).
What are the key properties of 5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid?
5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic 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-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 60745473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).