[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate

C24H20N2O3S — CID 8938898

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESN#CCc1ccc(NC(=O)COC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20N2O3S/c25-16-15-18-11-13-20(14-12-18)26-22(27)17-29-24(28)23(19-7-3-1-4-8-19)30-21-9-5-2-6-10-21/h1-14,23H,15,17H2,(H,26,27)/t23-/m1/s1
InChIKeyHLGHDXRKRQAVJI-HSZRJFAPSA-N
MW416.50 g/mol
LogP4.77
Rot. Bonds8

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 8938898) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
PubChem CID8938898
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESN#CCc1ccc(NC(=O)COC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20N2O3S/c25-16-15-18-11-13-20(14-12-18)26-22(27)17-29-24(28)23(19-7-3-1-4-8-19)30-21-9-5-2-6-10-21/h1-14,23H,15,17H2,(H,26,27)/t23-/m1/s1
InChIKeyHLGHDXRKRQAVJI-HSZRJFAPSA-N
XLogP4.77
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842927
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821271
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821272
[2-(3-fluoroanilino)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 7842743
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8938076
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate
CID 4159737
3-amino-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 43709065
N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide
CID 1279971
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842774
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2365823
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 9060900

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate (CID 8938898) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate is N#CCc1ccc(NC(=O)COC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is HLGHDXRKRQAVJI-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20N2O3S/c25-16-15-18-11-13-20(14-12-18)26-22(27)17-29-24(28)23(19-7-3-1-4-8-19)30-21-9-5-2-6-10-21/h1-14,23H,15,17H2,(H,26,27)/t23-/m1/s1.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 416.50 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 8938898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).