[(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone

C28H29NO3S — CID 71658156

IUPAC[(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
SMILESCC[C@H]1C(c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H29NO3S/c1-4-25-27(22-11-7-5-8-12-22)26(28(30)23-13-9-6-10-14-23)21(3)19-29(25)33(31,32)24-17-15-20(2)16-18-24/h5-18,21,25H,4,19H2,1-3H3/t21-,25-/m0/s1
InChIKeyCLAHRKSCCJYJJT-OFVILXPXSA-N
MW459.61 g/mol
LogP5.75
Rot. Bonds6

About [(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone

[(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone (PubChem CID 71658156) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is [(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
PubChem CID71658156
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name[(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
SMILESCC[C@H]1C(c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H29NO3S/c1-4-25-27(22-11-7-5-8-12-22)26(28(30)23-13-9-6-10-14-23)21(3)19-29(25)33(31,32)24-17-15-20(2)16-18-24/h5-18,21,25H,4,19H2,1-3H3/t21-,25-/m0/s1
InChIKeyCLAHRKSCCJYJJT-OFVILXPXSA-N
XLogP5.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The IUPAC name of [(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone (CID 71658156) is [(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone.
What is the SMILES notation for [(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The canonical SMILES for [(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone is CC[C@H]1C(c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The InChIKey is CLAHRKSCCJYJJT-OFVILXPXSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-4-25-27(22-11-7-5-8-12-22)26(28(30)23-13-9-6-10-14-23)21(3)19-29(25)33(31,32)24-17-15-20(2)16-18-24/h5-18,21,25H,4,19H2,1-3H3/t21-,25-/m0/s1.
What are the key properties of [(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
[(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone has a molecular weight of 459.61 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone is sourced from PubChem (CID 71658156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).