3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid

C12H13BrFNO3S — CID 66138250

IUPAC3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO3S/c1-7(4-12(17)18)19-6-11(16)15-10-3-2-8(13)5-9(10)14/h2-3,5,7H,4,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyGCOWCUMGNPPNPY-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.12
Rot. Bonds6

About 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid

3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66138250) has the molecular formula C12H13BrFNO3S and a molecular weight of 350.21 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66138250
Molecular FormulaC12H13BrFNO3S
Molecular Weight350.21 g/mol
Exact Mass348.98
IUPAC Name3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO3S/c1-7(4-12(17)18)19-6-11(16)15-10-3-2-8(13)5-9(10)14/h2-3,5,7H,4,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyGCOWCUMGNPPNPY-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244444
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62941863
3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66138511
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-(2,4-dibromophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695482
3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66136925
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905
2-(4-aminobutan-2-ylsulfanyl)-N-(2,4-difluorophenyl)acetamide
CID 66231150
2-(2-amino-2-methylpropyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 66230883
N-(4-bromo-2-fluorophenyl)-2-(butan-2-ylamino)acetamide
CID 54917740

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 66138250) is 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is GCOWCUMGNPPNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3S/c1-7(4-12(17)18)19-6-11(16)15-10-3-2-8(13)5-9(10)14/h2-3,5,7H,4,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 350.21 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66138250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).