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

C25H29NO4S — CID 6610127

IUPACethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-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]1C=C(C)C
InChIInChI=1S/C25H29NO4S/c1-5-30-25(27)22-15-16-23(20-9-7-6-8-10-20)26(24(22)17-18(2)3)31(28,29)21-13-11-19(4)12-14-21/h6-15,17,23-24H,5,16H2,1-4H3/t23-,24-/m0/s1
InChIKeyLCMFMSOCSQVBML-ZEQRLZLVSA-N
MW439.58 g/mol
LogP4.96
Rot. Bonds6

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

ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610127) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610127
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Nameethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-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]1C=C(C)C
InChIInChI=1S/C25H29NO4S/c1-5-30-25(27)22-15-16-23(20-9-7-6-8-10-20)26(24(22)17-18(2)3)31(28,29)21-13-11-19(4)12-14-21/h6-15,17,23-24H,5,16H2,1-4H3/t23-,24-/m0/s1
InChIKeyLCMFMSOCSQVBML-ZEQRLZLVSA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.96
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)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610127) is ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-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]1C=C(C)C.
What is the InChIKey of ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is LCMFMSOCSQVBML-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-5-30-25(27)22-15-16-23(20-9-7-6-8-10-20)26(24(22)17-18(2)3)31(28,29)21-13-11-19(4)12-14-21/h6-15,17,23-24H,5,16H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).