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

C28H29NO5S2 — CID 135042913

IUPAC[(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CS(C)(=O)=O)cc1
InChIInChI=1S/C28H29NO5S2/c1-20-14-16-24(17-15-20)36(33,34)29-18-21(2)26(28(30)23-12-8-5-9-13-23)27(22-10-6-4-7-11-22)25(29)19-35(3,31)32/h4-17,21,25H,18-19H2,1-3H3/t21-,25-/m0/s1
InChIKeyMMWXCWFEZTWXHK-OFVILXPXSA-N
MW523.68 g/mol
LogP4.39
Rot. Bonds7

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

[(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone (PubChem CID 135042913) has the molecular formula C28H29NO5S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is [(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
PubChem CID135042913
Molecular FormulaC28H29NO5S2
Molecular Weight523.68 g/mol
Exact Mass523.15
IUPAC Name[(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CS(C)(=O)=O)cc1
InChIInChI=1S/C28H29NO5S2/c1-20-14-16-24(17-15-20)36(33,34)29-18-21(2)26(28(30)23-12-8-5-9-13-23)27(22-10-6-4-7-11-22)25(29)19-35(3,31)32/h4-17,21,25H,18-19H2,1-3H3/t21-,25-/m0/s1
InChIKeyMMWXCWFEZTWXHK-OFVILXPXSA-N
XLogP4.39
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
CID 71658288
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
(1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline
CID 71601717
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
[(4S,7S)-4-benzyl-3-(4-methylphenyl)sulfonyl-5,7,8-triphenyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-7-yl] benzoate
CID 102485731
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The IUPAC name of [(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone (CID 135042913) is [(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone.
What is the SMILES notation for [(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The canonical SMILES for [(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2C[C@H](C)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CS(C)(=O)=O)cc1.
What is the InChIKey of [(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The InChIKey is MMWXCWFEZTWXHK-OFVILXPXSA-N. The full InChI is InChI=1S/C28H29NO5S2/c1-20-14-16-24(17-15-20)36(33,34)29-18-21(2)26(28(30)23-12-8-5-9-13-23)27(22-10-6-4-7-11-22)25(29)19-35(3,31)32/h4-17,21,25H,18-19H2,1-3H3/t21-,25-/m0/s1.
What are the key properties of [(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
[(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone has a molecular weight of 523.68 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone is sourced from PubChem (CID 135042913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).