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

C23H25NO4S — CID 6610137

IUPACethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESC=C[C@H]1C(C(=O)OCC)=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO4S/c1-4-21-20(23(25)28-5-2)15-16-22(18-9-7-6-8-10-18)24(21)29(26,27)19-13-11-17(3)12-14-19/h4,6-15,21-22H,1,5,16H2,2-3H3/t21-,22-/m0/s1
InChIKeyXFLUVNOCCYKUEZ-VXKWHMMOSA-N
MW411.52 g/mol
LogP4.17
Rot. Bonds6

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

ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610137) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610137
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Nameethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESC=C[C@H]1C(C(=O)OCC)=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO4S/c1-4-21-20(23(25)28-5-2)15-16-22(18-9-7-6-8-10-18)24(21)29(26,27)19-13-11-17(3)12-14-19/h4,6-15,21-22H,1,5,16H2,2-3H3/t21-,22-/m0/s1
InChIKeyXFLUVNOCCYKUEZ-VXKWHMMOSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610137) is ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is C=C[C@H]1C(C(=O)OCC)=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is XFLUVNOCCYKUEZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-4-21-20(23(25)28-5-2)15-16-22(18-9-7-6-8-10-18)24(21)29(26,27)19-13-11-17(3)12-14-19/h4,6-15,21-22H,1,5,16H2,2-3H3/t21-,22-/m0/s1.
What are the key properties of ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).