2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone

C37H35NO4S — CID 71657893

IUPAC2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C37H35NO4S/c1-26-17-21-32(22-18-26)43(41,42)38-25-31(24-34(39)28-19-20-28)36(37(40)30-15-9-4-10-16-30)35(29-13-7-3-8-14-29)33(38)23-27-11-5-2-6-12-27/h2-18,21-22,28,31,33H,19-20,23-25H2,1H3/t31-,33-/m0/s1
InChIKeyPDTNUISIUMVKTO-WEZIJMHWSA-N
MW589.76 g/mol
LogP6.93
Rot. Bonds10

About 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone

2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone (PubChem CID 71657893) has the molecular formula C37H35NO4S and a molecular weight of 589.76 g/mol. Its IUPAC name is 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
PubChem CID71657893
Molecular FormulaC37H35NO4S
Molecular Weight589.76 g/mol
Exact Mass589.23
IUPAC Name2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C37H35NO4S/c1-26-17-21-32(22-18-26)43(41,42)38-25-31(24-34(39)28-19-20-28)36(37(40)30-15-9-4-10-16-30)35(29-13-7-3-8-14-29)33(38)23-27-11-5-2-6-12-27/h2-18,21-22,28,31,33H,19-20,23-25H2,1H3/t31-,33-/m0/s1
InChIKeyPDTNUISIUMVKTO-WEZIJMHWSA-N
XLogP6.93
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
[1-(4-Methylbenzene-1-sulfonyl)piperidin-4-yl](phenyl)methanone
CID 52113939
1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one
CID 71657890
2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
CID 71657891
2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
CID 71657892
2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
CID 71657955
2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
CID 71658015
2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylpropyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone
CID 71658016
2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone
CID 71658017
1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one
CID 71658018
[(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
CID 71658153
[(3R,6S)-6-ethyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-phenylmethanone
CID 71658156

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
The IUPAC name of 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone (CID 71657893) is 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
The canonical SMILES for 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone is Cc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
The InChIKey is PDTNUISIUMVKTO-WEZIJMHWSA-N. The full InChI is InChI=1S/C37H35NO4S/c1-26-17-21-32(22-18-26)43(41,42)38-25-31(24-34(39)28-19-20-28)36(37(40)30-15-9-4-10-16-30)35(29-13-7-3-8-14-29)33(38)23-27-11-5-2-6-12-27/h2-18,21-22,28,31,33H,19-20,23-25H2,1H3/t31-,33-/m0/s1.
What are the key properties of 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone has a molecular weight of 589.76 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone is sourced from PubChem (CID 71657893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).