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

C36H35NO4S — CID 71659702

IUPAC1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-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)c1ccc(C)cc1
InChIInChI=1S/C36H35NO4S/c1-25-14-18-30(19-15-25)36(39)35-31(22-27(3)38)24-37(42(40,41)32-20-16-26(2)17-21-32)33(23-28-10-6-4-7-11-28)34(35)29-12-8-5-9-13-29/h4-21,31,33H,22-24H2,1-3H3/t31-,33-/m0/s1
InChIKeyJWXPFBPWNDWNIA-WEZIJMHWSA-N
MW577.75 g/mol
LogP6.85
Rot. Bonds9

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

1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one (PubChem CID 71659702) has the molecular formula C36H35NO4S and a molecular weight of 577.75 g/mol. Its IUPAC name is 1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
PubChem CID71659702
Molecular FormulaC36H35NO4S
Molecular Weight577.75 g/mol
Exact Mass577.23
IUPAC Name1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-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)c1ccc(C)cc1
InChIInChI=1S/C36H35NO4S/c1-25-14-18-30(19-15-25)36(39)35-31(22-27(3)38)24-37(42(40,41)32-20-16-26(2)17-21-32)33(23-28-10-6-4-7-11-28)34(35)29-12-8-5-9-13-29/h4-21,31,33H,22-24H2,1-3H3/t31-,33-/m0/s1
InChIKeyJWXPFBPWNDWNIA-WEZIJMHWSA-N
XLogP6.85
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-4-(3-fluoro-4-methylbenzoyl)benzenesulfonamide
CID 21476639
N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide
CID 174780435
(4-Methylphenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1433027
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
[3-(4-Methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 15206934
1-[4-[1-[4-Methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone
CID 46177151
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone
CID 46930110
[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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
The IUPAC name of 1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one (CID 71659702) is 1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-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)-6-benzyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-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)c1ccc(C)cc1.
What is the InChIKey of 1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
The InChIKey is JWXPFBPWNDWNIA-WEZIJMHWSA-N. The full InChI is InChI=1S/C36H35NO4S/c1-25-14-18-30(19-15-25)36(39)35-31(22-27(3)38)24-37(42(40,41)32-20-16-26(2)17-21-32)33(23-28-10-6-4-7-11-28)34(35)29-12-8-5-9-13-29/h4-21,31,33H,22-24H2,1-3H3/t31-,33-/m0/s1.
What are the key properties of 1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one has a molecular weight of 577.75 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-6-benzyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one is sourced from PubChem (CID 71659702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).