2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone

C15H22N2O3S — CID 88576022

IUPAC2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone
SMILESCOOSN(CC(=O)N1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C15H22N2O3S/c1-13-6-8-14(9-7-13)17(21-20-19-2)12-15(18)16-10-4-3-5-11-16/h6-9H,3-5,10-12H2,1-2H3
InChIKeyJARHIJYIAORRBB-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.96
Rot. Bonds6

About 2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone

2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone (PubChem CID 88576022) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone
PubChem CID88576022
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone
SMILESCOOSN(CC(=O)N1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C15H22N2O3S/c1-13-6-8-14(9-7-13)17(21-20-19-2)12-15(18)16-10-4-3-5-11-16/h6-9H,3-5,10-12H2,1-2H3
InChIKeyJARHIJYIAORRBB-UHFFFAOYSA-N
XLogP2.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-N-propylanilino)-1-piperidin-1-ylethanone
CID 86906131
N-(4-methylphenyl)-4-methylsulfanyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1106328
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 999977
N-ethyl-N-(4-methylphenyl)azepane-1-carboxamide
CID 116655376
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1,2-dimethyl-N-(4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 154758120
N-(4-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)ethanesulfonamide
CID 778408
N-(4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)-3-thiophen-2-ylpropanamide
CID 86934220
3-bromo-N-(4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 86934196
2-[4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]anilino]-1-piperidin-1-ylethanone
CID 75433703
3-(2,5-dimethoxyphenyl)-N-(4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 86934270
N-(3-chloro-4-methoxyphenyl)-4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 999403

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone (CID 88576022) is 2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone is COOSN(CC(=O)N1CCCCC1)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone?
The InChIKey is JARHIJYIAORRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-13-6-8-14(9-7-13)17(21-20-19-2)12-15(18)16-10-4-3-5-11-16/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone?
2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone has a molecular weight of 310.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone is sourced from PubChem (CID 88576022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).