[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C22H29N3O6S — CID 16528832

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC(C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C22H29N3O6S/c1-16-6-7-18(32(28,29)25-10-12-30-13-11-25)14-19(16)21(27)31-17(2)20(26)24-22(15-23)8-4-3-5-9-22/h6-7,14,17H,3-5,8-13H2,1-2H3,(H,24,26)
InChIKeyVTCMMODPEMQZQJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.90
Rot. Bonds6

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 16528832) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID16528832
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC(C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C22H29N3O6S/c1-16-6-7-18(32(28,29)25-10-12-30-13-11-25)14-19(16)21(27)31-17(2)20(26)24-22(15-23)8-4-3-5-9-22/h6-7,14,17H,3-5,8-13H2,1-2H3,(H,24,26)
InChIKeyVTCMMODPEMQZQJ-UHFFFAOYSA-N
XLogP1.90
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528820
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 3646938
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 40613858
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514652
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573802
[(2S)-1-anilino-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573922
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 55316125
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568258
(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7913061
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524622
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 16528832) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC(C)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VTCMMODPEMQZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-16-6-7-18(32(28,29)25-10-12-30-13-11-25)14-19(16)21(27)31-17(2)20(26)24-22(15-23)8-4-3-5-9-22/h6-7,14,17H,3-5,8-13H2,1-2H3,(H,24,26).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 463.56 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16528832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).