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

C29H31NO4S — CID 6610162

IUPACethyl (2S,6S)-6-(4-ethylphenyl)-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(CC)cc1
InChIInChI=1S/C29H31NO4S/c1-4-22-13-15-24(16-14-22)28-26(29(31)34-5-2)19-20-27(23-9-7-6-8-10-23)30(28)35(32,33)25-17-11-21(3)12-18-25/h6-19,27-28H,4-5,20H2,1-3H3/t27-,28-/m0/s1
InChIKeyXMYYSCCHAOECOE-NSOVKSMOSA-N
MW489.64 g/mol
LogP5.92
Rot. Bonds7

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

ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610162) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610162
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Nameethyl (2S,6S)-6-(4-ethylphenyl)-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(CC)cc1
InChIInChI=1S/C29H31NO4S/c1-4-22-13-15-24(16-14-22)28-26(29(31)34-5-2)19-20-27(23-9-7-6-8-10-23)30(28)35(32,33)25-17-11-21(3)12-18-25/h6-19,27-28H,4-5,20H2,1-3H3/t27-,28-/m0/s1
InChIKeyXMYYSCCHAOECOE-NSOVKSMOSA-N
XLogP5.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610162) is ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-6-(4-ethylphenyl)-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(CC)cc1.
What is the InChIKey of ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is XMYYSCCHAOECOE-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-4-22-13-15-24(16-14-22)28-26(29(31)34-5-2)19-20-27(23-9-7-6-8-10-23)30(28)35(32,33)25-17-11-21(3)12-18-25/h6-19,27-28H,4-5,20H2,1-3H3/t27-,28-/m0/s1.
What are the key properties of ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).