[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate

C20H21N3O5S — CID 8508333

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1)S(C)(=O)=O
InChIInChI=1S/C20H21N3O5S/c1-14-6-4-5-7-18(14)23(29(3,26)27)13-19(24)28-15(2)20(25)22-17-10-8-16(12-21)9-11-17/h4-11,15H,13H2,1-3H3,(H,22,25)/t15-/m1/s1
InChIKeyMDYSCMIHHURPDT-OAHLLOKOSA-N
MW415.47 g/mol
LogP2.20
Rot. Bonds7

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 8508333) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID8508333
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1)S(C)(=O)=O
InChIInChI=1S/C20H21N3O5S/c1-14-6-4-5-7-18(14)23(29(3,26)27)13-19(24)28-15(2)20(25)22-17-10-8-16(12-21)9-11-17/h4-11,15H,13H2,1-3H3,(H,22,25)/t15-/m1/s1
InChIKeyMDYSCMIHHURPDT-OAHLLOKOSA-N
XLogP2.20
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate with MolForge

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Related Compounds

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357491
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957480
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957478
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957482
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957484
[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508313
N-(4-cyanophenyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
CID 113154098
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55365841
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 8508333) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate is Cc1ccccc1N(CC(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1)S(C)(=O)=O.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is MDYSCMIHHURPDT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-14-6-4-5-7-18(14)23(29(3,26)27)13-19(24)28-15(2)20(25)22-17-10-8-16(12-21)9-11-17/h4-11,15H,13H2,1-3H3,(H,22,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 415.47 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 8508333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).