2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one

C11H20N2O3S — CID 114409335

IUPAC2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCC1=CCN(C(=O)C(N)CCS(C)(=O)=O)CC1
InChIInChI=1S/C11H20N2O3S/c1-9-3-6-13(7-4-9)11(14)10(12)5-8-17(2,15)16/h3,10H,4-8,12H2,1-2H3
InChIKeySKXSGICGDFSAQW-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.07
Rot. Bonds4

About 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one

2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one (PubChem CID 114409335) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one
PubChem CID114409335
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCC1=CCN(C(=O)C(N)CCS(C)(=O)=O)CC1
InChIInChI=1S/C11H20N2O3S/c1-9-3-6-13(7-4-9)11(14)10(12)5-8-17(2,15)16/h3,10H,4-8,12H2,1-2H3
InChIKeySKXSGICGDFSAQW-UHFFFAOYSA-N
XLogP-0.07
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one (CID 114409335) is 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one is CC1=CCN(C(=O)C(N)CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is SKXSGICGDFSAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-9-3-6-13(7-4-9)11(14)10(12)5-8-17(2,15)16/h3,10H,4-8,12H2,1-2H3.
What are the key properties of 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 260.36 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 114409335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).