3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid

C15H12BrF2NO4S — CID 167821869

IUPAC3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)NCCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H12BrF2NO4S/c16-11-6-10(15(20)21)7-12(8-11)24(22,23)19-4-3-9-1-2-13(17)14(18)5-9/h1-2,5-8,19H,3-4H2,(H,20,21)
InChIKeyGKXBVOALHKFHEF-UHFFFAOYSA-N
MW420.23 g/mol
LogP2.95
Rot. Bonds6

About 3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid

3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid (PubChem CID 167821869) has the molecular formula C15H12BrF2NO4S and a molecular weight of 420.23 g/mol. Its IUPAC name is 3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid
PubChem CID167821869
Molecular FormulaC15H12BrF2NO4S
Molecular Weight420.23 g/mol
Exact Mass418.96
IUPAC Name3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)NCCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H12BrF2NO4S/c16-11-6-10(15(20)21)7-12(8-11)24(22,23)19-4-3-9-1-2-13(17)14(18)5-9/h1-2,5-8,19H,3-4H2,(H,20,21)
InChIKeyGKXBVOALHKFHEF-UHFFFAOYSA-N
XLogP2.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
4-chloro-N-[2-(3-fluoro-4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 70357784
N-[2-(3,4-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788284
3-bromo-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 7514376
3-(benzenesulfonamido)-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 52703842
3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid
CID 4112319
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
4-bromo-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 1320970
3-amino-N-[2-(4-chlorophenyl)ethyl]-5-fluorobenzenesulfonamide
CID 63322099
3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate
CID 9160269
5-bromo-N-[2-(3,4-difluorophenyl)ethyl]furan-2-carboxamide
CID 110795401

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid (CID 167821869) is 3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)NCCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid?
The InChIKey is GKXBVOALHKFHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO4S/c16-11-6-10(15(20)21)7-12(8-11)24(22,23)19-4-3-9-1-2-13(17)14(18)5-9/h1-2,5-8,19H,3-4H2,(H,20,21).
What are the key properties of 3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid?
3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid has a molecular weight of 420.23 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 167821869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).