[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate

C18H17Cl2NO3S — CID 8821513

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
SMILESC[C@H](OC(=O)CCSc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-12(18(23)21-16-11-13(19)7-8-15(16)20)24-17(22)9-10-25-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeySRFVGQOTUSIYRP-LBPRGKRZSA-N
MW398.31 g/mol
LogP5.05
Rot. Bonds7

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate (PubChem CID 8821513) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
PubChem CID8821513
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
SMILESC[C@H](OC(=O)CCSc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-12(18(23)21-16-11-13(19)7-8-15(16)20)24-17(22)9-10-25-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeySRFVGQOTUSIYRP-LBPRGKRZSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848170
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46618612
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8524267
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650981
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950785
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 18275205
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553032
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139775

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate (CID 8821513) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate is C[C@H](OC(=O)CCSc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
The InChIKey is SRFVGQOTUSIYRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-12(18(23)21-16-11-13(19)7-8-15(16)20)24-17(22)9-10-25-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate has a molecular weight of 398.31 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 8821513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).