[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C19H19ClN2O4S — CID 55443291

IUPAC[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCC(OC(=O)c1ccccc1SCC(N)=O)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H19ClN2O4S/c1-12(18(24)22-10-13-6-2-4-8-15(13)20)26-19(25)14-7-3-5-9-16(14)27-11-17(21)23/h2-9,12H,10-11H2,1H3,(H2,21,23)(H,22,24)
InChIKeyPRQXLMLLZASLLG-UHFFFAOYSA-N
MW406.89 g/mol
LogP2.78
Rot. Bonds8

About [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 55443291) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID55443291
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCC(OC(=O)c1ccccc1SCC(N)=O)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H19ClN2O4S/c1-12(18(24)22-10-13-6-2-4-8-15(13)20)26-19(25)14-7-3-5-9-16(14)27-11-17(21)23/h2-9,12H,10-11H2,1H3,(H2,21,23)(H,22,24)
InChIKeyPRQXLMLLZASLLG-UHFFFAOYSA-N
XLogP2.78
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate with MolForge

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Related Compounds

[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938840
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 18091472
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8948018
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993799
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
CID 55417735
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 9412610
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421387
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639782
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062231
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942932
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383453
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062276

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 55443291) is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is CC(OC(=O)c1ccccc1SCC(N)=O)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is PRQXLMLLZASLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-12(18(24)22-10-13-6-2-4-8-15(13)20)26-19(25)14-7-3-5-9-16(14)27-11-17(21)23/h2-9,12H,10-11H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 406.89 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 55443291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).