[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate

C18H16Cl3NO3S — CID 2083836

IUPAC[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@H](OC(=O)CCSc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H16Cl3NO3S/c1-11(18(24)22-15-9-13(20)8-14(21)10-15)25-17(23)6-7-26-16-4-2-12(19)3-5-16/h2-5,8-11H,6-7H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyCTLPRBNCURFFEE-NSHDSACASA-N
MW432.76 g/mol
LogP5.70
Rot. Bonds7

About [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 2083836) has the molecular formula C18H16Cl3NO3S and a molecular weight of 432.76 g/mol. Its IUPAC name is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID2083836
Molecular FormulaC18H16Cl3NO3S
Molecular Weight432.76 g/mol
Exact Mass430.99
IUPAC Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@H](OC(=O)CCSc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H16Cl3NO3S/c1-11(18(24)22-15-9-13(20)8-14(21)10-15)25-17(23)6-7-26-16-4-2-12(19)3-5-16/h2-5,8-11H,6-7H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyCTLPRBNCURFFEE-NSHDSACASA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.76
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate with MolForge

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Related Compounds

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191769
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 16533688
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46618612
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840887
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650981
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822369
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734365
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855692

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 2083836) is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate is C[C@H](OC(=O)CCSc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is CTLPRBNCURFFEE-NSHDSACASA-N. The full InChI is InChI=1S/C18H16Cl3NO3S/c1-11(18(24)22-15-9-13(20)8-14(21)10-15)25-17(23)6-7-26-16-4-2-12(19)3-5-16/h2-5,8-11H,6-7H2,1H3,(H,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 432.76 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2083836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).