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

C28H29NO5S — CID 6610131

IUPACethyl (2S,6S)-6-(3-methoxyphenyl)-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]1c1cccc(OC)c1
InChIInChI=1S/C28H29NO5S/c1-4-34-28(30)25-17-18-26(21-9-6-5-7-10-21)29(27(25)22-11-8-12-23(19-22)33-3)35(31,32)24-15-13-20(2)14-16-24/h5-17,19,26-27H,4,18H2,1-3H3/t26-,27-/m0/s1
InChIKeyYRYVDJANUCBWBR-SVBPBHIXSA-N
MW491.61 g/mol
LogP5.37
Rot. Bonds7

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

ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610131) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610131
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Nameethyl (2S,6S)-6-(3-methoxyphenyl)-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]1c1cccc(OC)c1
InChIInChI=1S/C28H29NO5S/c1-4-34-28(30)25-17-18-26(21-9-6-5-7-10-21)29(27(25)22-11-8-12-23(19-22)33-3)35(31,32)24-15-13-20(2)14-16-24/h5-17,19,26-27H,4,18H2,1-3H3/t26-,27-/m0/s1
InChIKeyYRYVDJANUCBWBR-SVBPBHIXSA-N
XLogP5.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.37
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-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610131) is ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-6-(3-methoxyphenyl)-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]1c1cccc(OC)c1.
What is the InChIKey of ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is YRYVDJANUCBWBR-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-4-34-28(30)25-17-18-26(21-9-6-5-7-10-21)29(27(25)22-11-8-12-23(19-22)33-3)35(31,32)24-15-13-20(2)14-16-24/h5-17,19,26-27H,4,18H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).