ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate

C17H21NO4S — CID 11809823

IUPACethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESC=CC1=CCC(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H21NO4S/c1-4-14-8-11-16(17(19)22-5-2)18(12-14)23(20,21)15-9-6-13(3)7-10-15/h4,6-10,16H,1,5,11-12H2,2-3H3
InChIKeyIQKITUFTNQIFPP-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.43
Rot. Bonds5

About ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 11809823) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID11809823
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Nameethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESC=CC1=CCC(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H21NO4S/c1-4-14-8-11-16(17(19)22-5-2)18(12-14)23(20,21)15-9-6-13(3)7-10-15/h4,6-10,16H,1,5,11-12H2,2-3H3
InChIKeyIQKITUFTNQIFPP-UHFFFAOYSA-N
XLogP2.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate 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
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Biphenylsulfonamide carboxylate, 15
CID 24901483
Methyl 1,4-bis[(4-methylphenyl)sulfonyl]piperazine-2-carboxylate
CID 3235736
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1,4-bis[(4-methylphenyl)sulfonyl]-2-piperazinecarboxylate
CID 2974596
methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate
CID 44602043
Methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)pentanoate
CID 16746544
3-Methyl-2-(5-methylene-1,1-dioxo-3,4-dihydro-1,2-benzothiazepin-2-yl)butanoic acid methyl ester
CID 16746545
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 11809823) is ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is C=CC1=CCC(C(=O)OCC)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is IQKITUFTNQIFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-4-14-8-11-16(17(19)22-5-2)18(12-14)23(20,21)15-9-6-13(3)7-10-15/h4,6-10,16H,1,5,11-12H2,2-3H3.
What are the key properties of ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 11809823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).