ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate

C20H27NO4S — CID 101198586

IUPACethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCC/C=C/C1=CCN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)C1
InChIInChI=1S/C20H27NO4S/c1-4-6-7-8-17-13-14-21(19(15-17)20(22)25-5-2)26(23,24)18-11-9-16(3)10-12-18/h7-13,19H,4-6,14-15H2,1-3H3/b8-7+
InChIKeyDFQLEWVSTHOVQW-BQYQJAHWSA-N
MW377.51 g/mol
LogP3.60
Rot. Bonds7

About ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 101198586) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID101198586
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCC/C=C/C1=CCN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)C1
InChIInChI=1S/C20H27NO4S/c1-4-6-7-8-17-13-14-21(19(15-17)20(22)25-5-2)26(23,24)18-11-9-16(3)10-12-18/h7-13,19H,4-6,14-15H2,1-3H3/b8-7+
InChIKeyDFQLEWVSTHOVQW-BQYQJAHWSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.60
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 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate (CID 101198586) is ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate is CCC/C=C/C1=CCN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is DFQLEWVSTHOVQW-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-4-6-7-8-17-13-14-21(19(15-17)20(22)25-5-2)26(23,24)18-11-9-16(3)10-12-18/h7-13,19H,4-6,14-15H2,1-3H3/b8-7+.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 101198586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).