(2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C19H25NO5S — CID 4044670

IUPAC(2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OC1CCCCC1=O
InChIInChI=1S/C19H25NO5S/c1-14-9-10-15(26(23,24)20-11-5-2-6-12-20)13-16(14)19(22)25-18-8-4-3-7-17(18)21/h9-10,13,18H,2-8,11-12H2,1H3
InChIKeyVRZAPVSKWSKRHU-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.84
Rot. Bonds4

About (2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate

(2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 4044670) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is (2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID4044670
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name(2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OC1CCCCC1=O
InChIInChI=1S/C19H25NO5S/c1-14-9-10-15(26(23,24)20-11-5-2-6-12-20)13-16(14)19(22)25-18-8-4-3-7-17(18)21/h9-10,13,18H,2-8,11-12H2,1H3
InChIKeyVRZAPVSKWSKRHU-UHFFFAOYSA-N
XLogP2.84
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-oxocyclopentyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2676935
[(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902202
(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878762
(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573982
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
2-propan-2-yloxyethyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55356811
N,2-dimethyl-N-(1-methylpiperidin-4-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2361083
methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120715034
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 4044670) is (2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OC1CCCCC1=O.
What is the InChIKey of (2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is VRZAPVSKWSKRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-14-9-10-15(26(23,24)20-11-5-2-6-12-20)13-16(14)19(22)25-18-8-4-3-7-17(18)21/h9-10,13,18H,2-8,11-12H2,1H3.
What are the key properties of (2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
(2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 379.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4044670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).