2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid

C10H11BrFNO4S — CID 107539900

IUPAC2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
SMILESCS(=O)(=O)CCNc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C10H11BrFNO4S/c1-18(16,17)5-4-13-7-3-2-6(10(14)15)8(11)9(7)12/h2-3,13H,4-5H2,1H3,(H,14,15)
InChIKeyFRCRNZPNNWQNHI-UHFFFAOYSA-N
MW340.17 g/mol
LogP1.74
Rot. Bonds5

About 2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid

2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid (PubChem CID 107539900) has the molecular formula C10H11BrFNO4S and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
PubChem CID107539900
Molecular FormulaC10H11BrFNO4S
Molecular Weight340.17 g/mol
Exact Mass338.96
IUPAC Name2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
SMILESCS(=O)(=O)CCNc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C10H11BrFNO4S/c1-18(16,17)5-4-13-7-3-2-6(10(14)15)8(11)9(7)12/h2-3,13H,4-5H2,1H3,(H,14,15)
InChIKeyFRCRNZPNNWQNHI-UHFFFAOYSA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[2-(ethylsulfamoyl)ethylamino]-3-fluorobenzoic acid
CID 106342808
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-(2-methylsulfonylethylamino)benzoic acid
CID 62230522
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
CID 114129111
2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
CID 107540479
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
CID 60916324

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid (CID 107539900) is 2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid is CS(=O)(=O)CCNc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid?
The InChIKey is FRCRNZPNNWQNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO4S/c1-18(16,17)5-4-13-7-3-2-6(10(14)15)8(11)9(7)12/h2-3,13H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid?
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid has a molecular weight of 340.17 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid is sourced from PubChem (CID 107539900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).