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

C29H31NO5S2 — CID 71658288

IUPAC[(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-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]2CCS(C)(=O)=O)cc1
InChIInChI=1S/C29H31NO5S2/c1-21-14-16-25(17-15-21)37(34,35)30-20-22(2)27(29(31)24-12-8-5-9-13-24)28(23-10-6-4-7-11-23)26(30)18-19-36(3,32)33/h4-17,22,26H,18-20H2,1-3H3/t22-,26-/m0/s1
InChIKeyUQAUEGBPNNTSEM-NVQXNPDNSA-N
MW537.70 g/mol
LogP4.78
Rot. Bonds8

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

[(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone (PubChem CID 71658288) has the molecular formula C29H31NO5S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is [(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
PubChem CID71658288
Molecular FormulaC29H31NO5S2
Molecular Weight537.70 g/mol
Exact Mass537.16
IUPAC Name[(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-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]2CCS(C)(=O)=O)cc1
InChIInChI=1S/C29H31NO5S2/c1-21-14-16-25(17-15-21)37(34,35)30-20-22(2)27(29(31)24-12-8-5-9-13-24)28(23-10-6-4-7-11-23)26(30)18-19-36(3,32)33/h4-17,22,26H,18-20H2,1-3H3/t22-,26-/m0/s1
InChIKeyUQAUEGBPNNTSEM-NVQXNPDNSA-N
XLogP4.78
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,6R)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(methylsulfonylmethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
CID 135042913
(1R,4R)-1-methyl-3-(4-methylphenyl)sulfonyl-4-propyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline
CID 71601717
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
[(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
[4-(4-benzoyl-2-methylpiperazin-1-yl)sulfonylphenyl]-phenylmethanone
CID 59007124
[(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
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
[5-iodo-3-(4-methylphenyl)sulfonylimidazol-4-yl]-phenylmethanone
CID 102251745

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The IUPAC name of [(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone (CID 71658288) is [(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone.
What is the SMILES notation for [(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The canonical SMILES for [(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-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]2CCS(C)(=O)=O)cc1.
What is the InChIKey of [(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
The InChIKey is UQAUEGBPNNTSEM-NVQXNPDNSA-N. The full InChI is InChI=1S/C29H31NO5S2/c1-21-14-16-25(17-15-21)37(34,35)30-20-22(2)27(29(31)24-12-8-5-9-13-24)28(23-10-6-4-7-11-23)26(30)18-19-36(3,32)33/h4-17,22,26H,18-20H2,1-3H3/t22-,26-/m0/s1.
What are the key properties of [(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone?
[(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone has a molecular weight of 537.70 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3-methyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone is sourced from PubChem (CID 71658288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).