[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate

C17H15BrFNO3S — CID 7903221

IUPAC[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H15BrFNO3S/c1-11(17(22)20-15-5-3-2-4-14(15)19)23-16(21)10-24-13-8-6-12(18)7-9-13/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyGZLRUVWQMBPBTK-LLVKDONJSA-N
MW412.28 g/mol
LogP4.25
Rot. Bonds6

About [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 7903221) has the molecular formula C17H15BrFNO3S and a molecular weight of 412.28 g/mol. Its IUPAC name is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID7903221
Molecular FormulaC17H15BrFNO3S
Molecular Weight412.28 g/mol
Exact Mass410.99
IUPAC Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H15BrFNO3S/c1-11(17(22)20-15-5-3-2-4-14(15)19)23-16(21)10-24-13-8-6-12(18)7-9-13/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyGZLRUVWQMBPBTK-LLVKDONJSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)sulfanylacetate
CID 29352832
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42968708
2-(4-bromophenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 2194605
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977630
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977391
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8948060
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 55326912
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549887

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate (CID 7903221) is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate is C[C@@H](OC(=O)CSc1ccc(Br)cc1)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is GZLRUVWQMBPBTK-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15BrFNO3S/c1-11(17(22)20-15-5-3-2-4-14(15)19)23-16(21)10-24-13-8-6-12(18)7-9-13/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate?
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 412.28 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 7903221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).