[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate

C19H19Cl2NO3S — CID 7191769

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESC[C@H](OC(=O)CCCSc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2NO3S/c1-13(19(24)22-16-8-4-14(20)5-9-16)25-18(23)3-2-12-26-17-10-6-15(21)7-11-17/h4-11,13H,2-3,12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyZUZCWQOBFWHLDK-ZDUSSCGKSA-N
MW412.34 g/mol
LogP5.44
Rot. Bonds8

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 7191769) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
PubChem CID7191769
Molecular FormulaC19H19Cl2NO3S
Molecular Weight412.34 g/mol
Exact Mass411.05
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESC[C@H](OC(=O)CCCSc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2NO3S/c1-13(19(24)22-16-8-4-14(20)5-9-16)25-18(23)3-2-12-26-17-10-6-15(21)7-11-17/h4-11,13H,2-3,12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyZUZCWQOBFWHLDK-ZDUSSCGKSA-N
XLogP5.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191753
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 16533688
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750903
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321491
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855692
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822369
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139859
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 55315696
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46618612
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199740

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate (CID 7191769) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate is C[C@H](OC(=O)CCCSc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is ZUZCWQOBFWHLDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c1-13(19(24)22-16-8-4-14(20)5-9-16)25-18(23)3-2-12-26-17-10-6-15(21)7-11-17/h4-11,13H,2-3,12H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 412.34 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 7191769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).