[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

C20H26N2O5S — CID 9307902

IUPAC[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C20H26N2O5S/c1-4-28(25,26)17-11-7-6-10-16(17)19(24)27-15(2)18(23)22(3)20(14-21)12-8-5-9-13-20/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1
InChIKeyOFFYSDDFXBJGLO-OAHLLOKOSA-N
MW406.50 g/mol
LogP2.71
Rot. Bonds6

About [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (PubChem CID 9307902) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
PubChem CID9307902
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C20H26N2O5S/c1-4-28(25,26)17-11-7-6-10-16(17)19(24)27-15(2)18(23)22(3)20(14-21)12-8-5-9-13-20/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1
InChIKeyOFFYSDDFXBJGLO-OAHLLOKOSA-N
XLogP2.71
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857605
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998845
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998846
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfonylbenzoate
CID 9307981
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064965
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064963
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857036
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8854988
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856873
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976766

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (CID 9307902) is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The InChIKey is OFFYSDDFXBJGLO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-4-28(25,26)17-11-7-6-10-16(17)19(24)27-15(2)18(23)22(3)20(14-21)12-8-5-9-13-20/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate has a molecular weight of 406.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 9307902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).