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

C38H37NO4S — CID 71658017

IUPAC2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CCC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C38H37NO4S/c1-27-20-22-33(23-21-27)44(42,43)39-26-32(25-35(40)29-18-11-19-29)37(38(41)31-16-9-4-10-17-31)36(30-14-7-3-8-15-30)34(39)24-28-12-5-2-6-13-28/h2-10,12-17,20-23,29,32,34H,11,18-19,24-26H2,1H3/t32-,34-/m0/s1
InChIKeyFHSQCBGDGSNFTC-TWJUONSBSA-N
MW603.78 g/mol
LogP7.32
Rot. Bonds10

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

2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone (PubChem CID 71658017) has the molecular formula C38H37NO4S and a molecular weight of 603.78 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-cyclobutylethanone.

Molecular Properties

Compound Name2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone
PubChem CID71658017
Molecular FormulaC38H37NO4S
Molecular Weight603.78 g/mol
Exact Mass603.24
IUPAC Name2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CCC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C38H37NO4S/c1-27-20-22-33(23-21-27)44(42,43)39-26-32(25-35(40)29-18-11-19-29)37(38(41)31-16-9-4-10-17-31)36(30-14-7-3-8-15-30)34(39)24-28-12-5-2-6-13-28/h2-10,12-17,20-23,29,32,34H,11,18-19,24-26H2,1H3/t32-,34-/m0/s1
InChIKeyFHSQCBGDGSNFTC-TWJUONSBSA-N
XLogP7.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 57.32
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-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
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
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
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

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-cyclobutylethanone?
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-cyclobutylethanone (CID 71658017) is 2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone.
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-cyclobutylethanone?
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-cyclobutylethanone is Cc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CCC3)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-cyclobutylethanone?
The InChIKey is FHSQCBGDGSNFTC-TWJUONSBSA-N. The full InChI is InChI=1S/C38H37NO4S/c1-27-20-22-33(23-21-27)44(42,43)39-26-32(25-35(40)29-18-11-19-29)37(38(41)31-16-9-4-10-17-31)36(30-14-7-3-8-15-30)34(39)24-28-12-5-2-6-13-28/h2-10,12-17,20-23,29,32,34H,11,18-19,24-26H2,1H3/t32-,34-/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-cyclobutylethanone?
2-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclobutylethanone has a molecular weight of 603.78 g/mol, XLogP of 7.32, 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-cyclobutylethanone is sourced from PubChem (CID 71658017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).