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

C28H26N2O4S — CID 6610073

IUPACethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C28H26N2O4S/c1-3-34-28(31)25-17-18-26(22-7-5-4-6-8-22)30(27(25)23-13-11-21(19-29)12-14-23)35(32,33)24-15-9-20(2)10-16-24/h4-17,26-27H,3,18H2,1-2H3/t26-,27-/m0/s1
InChIKeyTWPAWSZDNKAXTK-SVBPBHIXSA-N
MW486.59 g/mol
LogP5.23
Rot. Bonds6

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

ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610073) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610073
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Nameethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C28H26N2O4S/c1-3-34-28(31)25-17-18-26(22-7-5-4-6-8-22)30(27(25)23-13-11-21(19-29)12-14-23)35(32,33)24-15-9-20(2)10-16-24/h4-17,26-27H,3,18H2,1-2H3/t26-,27-/m0/s1
InChIKeyTWPAWSZDNKAXTK-SVBPBHIXSA-N
XLogP5.23
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610073) is ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is TWPAWSZDNKAXTK-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-3-34-28(31)25-17-18-26(22-7-5-4-6-8-22)30(27(25)23-13-11-21(19-29)12-14-23)35(32,33)24-15-9-20(2)10-16-24/h4-17,26-27H,3,18H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).