[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

C18H22N2O5S — CID 16514652

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H22N2O5S/c1-13(16(21)20-18(12-19)10-4-3-5-11-18)25-17(22)14-6-8-15(9-7-14)26(2,23)24/h6-9,13H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyGCIUFBIGVSXIGQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.98
Rot. Bonds5

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (PubChem CID 16514652) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
PubChem CID16514652
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H22N2O5S/c1-13(16(21)20-18(12-19)10-4-3-5-11-18)25-17(22)14-6-8-15(9-7-14)26(2,23)24/h6-9,13H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyGCIUFBIGVSXIGQ-UHFFFAOYSA-N
XLogP1.98
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753100
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193429
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838459
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 16526887
N-(1-cyanocyclopentyl)-4-methylsulfonylbenzamide
CID 60665986

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (CID 16514652) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is CC(OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The InChIKey is GCIUFBIGVSXIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13(16(21)20-18(12-19)10-4-3-5-11-18)25-17(22)14-6-8-15(9-7-14)26(2,23)24/h6-9,13H,3-5,10-11H2,1-2H3,(H,20,21).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate has a molecular weight of 378.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 16514652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).