[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate

C19H21NO3S — CID 24979100

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OC(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-8-10-17(11-9-14)24-13-18(21)23-15(2)19(22)20-12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,22)
InChIKeyNMDXHTPOHNMEPW-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.34
Rot. Bonds7

About [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate

[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 24979100) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID24979100
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OC(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-8-10-17(11-9-14)24-13-18(21)23-15(2)19(22)20-12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,22)
InChIKeyNMDXHTPOHNMEPW-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzyl-2-p-tolylsulfanyl-acetamide
CID 846551
[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(Benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2081530
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2339636
[2-(Benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2352571
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2432823
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4783453
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496039
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24819842
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24978779

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate (CID 24979100) is [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OC(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is NMDXHTPOHNMEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-8-10-17(11-9-14)24-13-18(21)23-15(2)19(22)20-12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,22).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate?
[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 343.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24979100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).