[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

C17H15BrFNO3S — CID 8977391

IUPAC[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1F)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H15BrFNO3S/c1-11(17(22)20-13-6-4-5-12(18)9-13)23-16(21)10-24-15-8-3-2-7-14(15)19/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyPXECIOZIQPVLKG-NSHDSACASA-N
MW412.28 g/mol
LogP4.25
Rot. Bonds6

About [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 8977391) has the molecular formula C17H15BrFNO3S and a molecular weight of 412.28 g/mol. Its IUPAC name is [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID8977391
Molecular FormulaC17H15BrFNO3S
Molecular Weight412.28 g/mol
Exact Mass410.99
IUPAC Name[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1F)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H15BrFNO3S/c1-11(17(22)20-13-6-4-5-12(18)9-13)23-16(21)10-24-15-8-3-2-7-14(15)19/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyPXECIOZIQPVLKG-NSHDSACASA-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-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7354993
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355052
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977409
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977688
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977630
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 7903221
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)sulfanylacetate
CID 29352832
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 46619358
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8947907
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994579
(1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate
CID 55326994
[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9305686

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (CID 8977391) is [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is C[C@H](OC(=O)CSc1ccccc1F)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is PXECIOZIQPVLKG-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrFNO3S/c1-11(17(22)20-13-6-4-5-12(18)9-13)23-16(21)10-24-15-8-3-2-7-14(15)19/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)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 [(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 8977391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).