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

C17H21NO4S — CID 15524515

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

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

ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 15524515) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID15524515
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Nameethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESC=CC1=CCN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)C1
InChIInChI=1S/C17H21NO4S/c1-4-14-10-11-18(16(12-14)17(19)22-5-2)23(20,21)15-8-6-13(3)7-9-15/h4,6-10,16H,1,5,11-12H2,2-3H3
InChIKeyCNPNTFIWPVDFHX-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

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Related Compounds

1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280919
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
methyl (2S)-1-(4-methylbenzenesulfonyl)-4-oxopyrrolidine-2-carboxylate
CID 44576563
(S)-2-(Toluene-4-sulfonyl)-6,10-dioxa-2-aza-spiro[4.5]decane-3-carboxylic acid methyl ester
CID 44576614

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 15524515) is ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is C=CC1=CCN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)C1.
What is the InChIKey of ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is CNPNTFIWPVDFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-4-14-10-11-18(16(12-14)17(19)22-5-2)23(20,21)15-8-6-13(3)7-9-15/h4,6-10,16H,1,5,11-12H2,2-3H3.
What are the key properties of ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl 4-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 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 15524515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).