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

C23H27NO4S — CID 51359184

IUPACethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccc(CC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H27NO4S/c1-4-18-8-10-19(11-9-18)22-15-12-20(23(25)28-5-2)16-24(22)29(26,27)21-13-6-17(3)7-14-21/h6-14,22H,4-5,15-16H2,1-3H3
InChIKeyJAYGVJXFNIJPGV-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.18
Rot. Bonds6

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

ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 51359184) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID51359184
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Nameethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccc(CC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H27NO4S/c1-4-18-8-10-19(11-9-18)22-15-12-20(23(25)28-5-2)16-24(22)29(26,27)21-13-6-17(3)7-14-21/h6-14,22H,4-5,15-16H2,1-3H3
InChIKeyJAYGVJXFNIJPGV-UHFFFAOYSA-N
XLogP4.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 51359184) is ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(c2ccc(CC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is JAYGVJXFNIJPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-4-18-8-10-19(11-9-18)22-15-12-20(23(25)28-5-2)16-24(22)29(26,27)21-13-6-17(3)7-14-21/h6-14,22H,4-5,15-16H2,1-3H3.
What are the key properties of ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 51359184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).