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

C17H27N3O4S — CID 56746440

IUPAC2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCC1(O)CCCN(Cc2cccc(C)c2)C1=O
InChIInChI=1S/C17H27N3O4S/c1-14-5-3-6-15(11-14)12-20-9-4-7-17(22,16(20)21)13-19-8-10-25(23,24)18-2/h3,5-6,11,18-19,22H,4,7-10,12-13H2,1-2H3
InChIKeyJYZNAYNYAORIJP-UHFFFAOYSA-N
MW369.49 g/mol
LogP-0.01
Rot. Bonds8

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

2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide (PubChem CID 56746440) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
PubChem CID56746440
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCC1(O)CCCN(Cc2cccc(C)c2)C1=O
InChIInChI=1S/C17H27N3O4S/c1-14-5-3-6-15(11-14)12-20-9-4-7-17(22,16(20)21)13-19-8-10-25(23,24)18-2/h3,5-6,11,18-19,22H,4,7-10,12-13H2,1-2H3
InChIKeyJYZNAYNYAORIJP-UHFFFAOYSA-N
XLogP-0.01
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 5-0.01
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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Related Compounds

(3S)-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(pyridin-3-ylmethylamino)methyl]piperidin-2-one
CID 42193572
(3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
CID 42528175
3-hydroxy-1-[(3-methylphenyl)methyl]-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]piperidin-2-one
CID 45251257
(3R)-3-hydroxy-3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one
CID 42122047
(3R)-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidin-2-one
CID 95202805
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one
CID 95216266
(3R)-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]piperidin-2-one
CID 25377362
(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(3-methylphenyl)methylamino]methyl]piperidin-2-one
CID 42310209
3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one
CID 45251604
(3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 95213454
3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
CID 45253289
2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
CID 56739031

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide (CID 56746440) is 2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCC1(O)CCCN(Cc2cccc(C)c2)C1=O.
What is the InChIKey of 2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide?
The InChIKey is JYZNAYNYAORIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-14-5-3-6-15(11-14)12-20-9-4-7-17(22,16(20)21)13-19-8-10-25(23,24)18-2/h3,5-6,11,18-19,22H,4,7-10,12-13H2,1-2H3.
What are the key properties of 2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide?
2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide has a molecular weight of 369.49 g/mol, XLogP of -0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 56746440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).