2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide

C17H33N3O4S — CID 56739031

IUPAC2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCC1(O)CCCN(CCC2CCCCC2)C1=O
InChIInChI=1S/C17H33N3O4S/c1-18-25(23,24)13-10-19-14-17(22)9-5-11-20(16(17)21)12-8-15-6-3-2-4-7-15/h15,18-19,22H,2-14H2,1H3
InChIKeyACVGAIFTECPKJY-UHFFFAOYSA-N
MW375.54 g/mol
LogP0.45
Rot. Bonds9

About 2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide

2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide (PubChem CID 56739031) has the molecular formula C17H33N3O4S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
PubChem CID56739031
Molecular FormulaC17H33N3O4S
Molecular Weight375.54 g/mol
Exact Mass375.22
IUPAC Name2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCC1(O)CCCN(CCC2CCCCC2)C1=O
InChIInChI=1S/C17H33N3O4S/c1-18-25(23,24)13-10-19-14-17(22)9-5-11-20(16(17)21)12-8-15-6-3-2-4-7-15/h15,18-19,22H,2-14H2,1H3
InChIKeyACVGAIFTECPKJY-UHFFFAOYSA-N
XLogP0.45
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide (CID 56739031) is 2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCC1(O)CCCN(CCC2CCCCC2)C1=O.
What is the InChIKey of 2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide?
The InChIKey is ACVGAIFTECPKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O4S/c1-18-25(23,24)13-10-19-14-17(22)9-5-11-20(16(17)21)12-8-15-6-3-2-4-7-15/h15,18-19,22H,2-14H2,1H3.
What are the key properties of 2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide?
2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide has a molecular weight of 375.54 g/mol, XLogP of 0.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 56739031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).