[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

C19H24N2O5S — CID 8857605

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H24N2O5S/c1-3-27(24,25)16-10-6-5-9-15(16)18(23)26-14(2)17(22)21-19(13-20)11-7-4-8-12-19/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyBMIJYRDZGZTLEI-AWEZNQCLSA-N
MW392.48 g/mol
LogP2.37
Rot. Bonds6

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (PubChem CID 8857605) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
PubChem CID8857605
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H24N2O5S/c1-3-27(24,25)16-10-6-5-9-15(16)18(23)26-14(2)17(22)21-19(13-20)11-7-4-8-12-19/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyBMIJYRDZGZTLEI-AWEZNQCLSA-N
XLogP2.37
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307902
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602942
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539388
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857036
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514652
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 40834634
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912877
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753100
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (CID 8857605) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The InChIKey is BMIJYRDZGZTLEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-3-27(24,25)16-10-6-5-9-15(16)18(23)26-14(2)17(22)21-19(13-20)11-7-4-8-12-19/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate has a molecular weight of 392.48 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8857605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).