1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone

C16H21NO4S — CID 102598585

IUPAC1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone
SMILESCCOC1CC(C(C)=O)C=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-4-21-16-11-14(13(3)18)9-10-17(16)22(19,20)15-7-5-12(2)6-8-15/h5-10,14,16H,4,11H2,1-3H3
InChIKeyHRWSNBJPYYZRBB-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.47
Rot. Bonds5

About 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone

1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone (PubChem CID 102598585) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone
PubChem CID102598585
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone
SMILESCCOC1CC(C(C)=O)C=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-4-21-16-11-14(13(3)18)9-10-17(16)22(19,20)15-7-5-12(2)6-8-15/h5-10,14,16H,4,11H2,1-3H3
InChIKeyHRWSNBJPYYZRBB-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
trans-N-Methyl-N-[4-(4-oxo-pentyloxy)-cyclohexyl]-4-trifluoromethyl-benzenesulfonamide
CID 22567662
1-[2-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
CID 46201594
1-{1-[(4-Methylphenyl)sulfonyl]piperidin-4-yl}ethanone
CID 55256629
4-Methyl-N-((1-methyl-3-oxocyclobutyl)methyl)-N-vinylbenzenesulfonamide
CID 74627755
1-[1-(4-Methylphenyl)sulfonylpiperidin-4-yl]propan-1-one
CID 84581557
Ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate
CID 101100984
1-[4-(4-Methylphenyl)sulfonylmorpholin-2-yl]propan-2-one
CID 101224914
N-[(2R,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide
CID 134917632
N-[(2S,3S,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-N,4-dimethylbenzenesulfonamide
CID 134917634
1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone
CID 139148474

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone?
The IUPAC name of 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone (CID 102598585) is 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone.
What is the SMILES notation for 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone?
The canonical SMILES for 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone is CCOC1CC(C(C)=O)C=CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone?
The InChIKey is HRWSNBJPYYZRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-4-21-16-11-14(13(3)18)9-10-17(16)22(19,20)15-7-5-12(2)6-8-15/h5-10,14,16H,4,11H2,1-3H3.
What are the key properties of 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone?
1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone has a molecular weight of 323.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]ethanone is sourced from PubChem (CID 102598585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).