2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid

C12H15BrFNO3S — CID 106307601

IUPAC2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCSCCCO)c(F)c1Br
InChIInChI=1S/C12H15BrFNO3S/c13-10-8(12(17)18)2-3-9(11(10)14)15-4-7-19-6-1-5-16/h2-3,15-16H,1,4-7H2,(H,17,18)
InChIKeyWUKPGRSRBJPPQV-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.81
Rot. Bonds8

About 2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid

2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid (PubChem CID 106307601) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
PubChem CID106307601
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCSCCCO)c(F)c1Br
InChIInChI=1S/C12H15BrFNO3S/c13-10-8(12(17)18)2-3-9(11(10)14)15-4-7-19-6-1-5-16/h2-3,15-16H,1,4-7H2,(H,17,18)
InChIKeyWUKPGRSRBJPPQV-UHFFFAOYSA-N
XLogP2.81
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307607
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307599
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
CID 106305441
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
CID 114129111
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
CID 107540479
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
2-bromo-4-[2-(ethylsulfamoyl)ethylamino]-3-fluorobenzoic acid
CID 106342808
2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106431100

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid (CID 106307601) is 2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid is O=C(O)c1ccc(NCCSCCCO)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
The InChIKey is WUKPGRSRBJPPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c13-10-8(12(17)18)2-3-9(11(10)14)15-4-7-19-6-1-5-16/h2-3,15-16H,1,4-7H2,(H,17,18).
What are the key properties of 2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid has a molecular weight of 352.23 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid is sourced from PubChem (CID 106307601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).