3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid

C14H11BrFNO4S — CID 9160148

IUPAC3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C14H11BrFNO4S/c15-11-3-1-2-9(6-11)8-17-22(20,21)13-7-10(14(18)19)4-5-12(13)16/h1-7,17H,8H2,(H,18,19)
InChIKeyBIWSRNFFIXDNEA-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.76
Rot. Bonds5

About 3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid

3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid (PubChem CID 9160148) has the molecular formula C14H11BrFNO4S and a molecular weight of 388.21 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
PubChem CID9160148
Molecular FormulaC14H11BrFNO4S
Molecular Weight388.21 g/mol
Exact Mass386.96
IUPAC Name3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C14H11BrFNO4S/c15-11-3-1-2-9(6-11)8-17-22(20,21)13-7-10(14(18)19)4-5-12(13)16/h1-7,17H,8H2,(H,18,19)
InChIKeyBIWSRNFFIXDNEA-UHFFFAOYSA-N
XLogP2.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62830234
4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804872
N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 66604294
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352
2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 61400854
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
2-[(3-bromophenyl)methylsulfamoyl]acetic acid
CID 61401339
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615373
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 116527253

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid (CID 9160148) is 3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)NCc2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid?
The InChIKey is BIWSRNFFIXDNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4S/c15-11-3-1-2-9(6-11)8-17-22(20,21)13-7-10(14(18)19)4-5-12(13)16/h1-7,17H,8H2,(H,18,19).
What are the key properties of 3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid?
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid has a molecular weight of 388.21 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 9160148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).