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

C35H33NO4S — CID 71659571

IUPAC1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)C(c2ccccc2)=C1C(=O)c1ccccc1
InChIInChI=1S/C35H33NO4S/c1-25-18-20-31(21-19-25)41(39,40)36-24-30(22-26(2)37)34(35(38)29-16-10-5-11-17-29)33(28-14-8-4-9-15-28)32(36)23-27-12-6-3-7-13-27/h3-21,30,32H,22-24H2,1-2H3/t30-,32-/m0/s1
InChIKeyIGPDYNNXYCBOBC-CDZUIXILSA-N
MW563.72 g/mol
LogP6.54
Rot. Bonds9

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

1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one (PubChem CID 71659571) has the molecular formula C35H33NO4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
PubChem CID71659571
Molecular FormulaC35H33NO4S
Molecular Weight563.72 g/mol
Exact Mass563.21
IUPAC Name1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)C(c2ccccc2)=C1C(=O)c1ccccc1
InChIInChI=1S/C35H33NO4S/c1-25-18-20-31(21-19-25)41(39,40)36-24-30(22-26(2)37)34(35(38)29-16-10-5-11-17-29)33(28-14-8-4-9-15-28)32(36)23-27-12-6-3-7-13-27/h3-21,30,32H,22-24H2,1-2H3/t30-,32-/m0/s1
InChIKeyIGPDYNNXYCBOBC-CDZUIXILSA-N
XLogP6.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
N,N-dibenzyl-4-(3-fluoro-4-methylbenzoyl)benzenesulfonamide
CID 21476639
(4-Methylphenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1433027
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
CID 24805978
[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-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
CID 71657893
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
The IUPAC name of 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one (CID 71659571) is 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one is CC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)C(c2ccccc2)=C1C(=O)c1ccccc1.
What is the InChIKey of 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
The InChIKey is IGPDYNNXYCBOBC-CDZUIXILSA-N. The full InChI is InChI=1S/C35H33NO4S/c1-25-18-20-31(21-19-25)41(39,40)36-24-30(22-26(2)37)34(35(38)29-16-10-5-11-17-29)33(28-14-8-4-9-15-28)32(36)23-27-12-6-3-7-13-27/h3-21,30,32H,22-24H2,1-2H3/t30-,32-/m0/s1.
What are the key properties of 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one has a molecular weight of 563.72 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one is sourced from PubChem (CID 71659571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).