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

C35H32BrNO4S — CID 71659572

IUPAC1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-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(Br)cc1
InChIInChI=1S/C35H32BrNO4S/c1-24-13-19-31(20-14-24)42(40,41)37-23-29(21-25(2)38)34(35(39)28-15-17-30(36)18-16-28)33(27-11-7-4-8-12-27)32(37)22-26-9-5-3-6-10-26/h3-20,29,32H,21-23H2,1-2H3/t29-,32-/m0/s1
InChIKeyBLMLPTCJRWKGOO-NYDCQLBNSA-N
MW642.62 g/mol
LogP7.31
Rot. Bonds9

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

1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one (PubChem CID 71659572) has the molecular formula C35H32BrNO4S and a molecular weight of 642.62 g/mol. Its IUPAC name is 1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-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-bromobenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
PubChem CID71659572
Molecular FormulaC35H32BrNO4S
Molecular Weight642.62 g/mol
Exact Mass641.12
IUPAC Name1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-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(Br)cc1
InChIInChI=1S/C35H32BrNO4S/c1-24-13-19-31(20-14-24)42(40,41)37-23-29(21-25(2)38)34(35(39)28-15-17-30(36)18-16-28)33(27-11-7-4-8-12-27)32(37)22-26-9-5-3-6-10-26/h3-20,29,32H,21-23H2,1-2H3/t29-,32-/m0/s1
InChIKeyBLMLPTCJRWKGOO-NYDCQLBNSA-N
XLogP7.31
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-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
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
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
1-[(3R,6S)-4-benzoyl-6-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
CID 71659704

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-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-bromobenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one (CID 71659572) is 1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-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-bromobenzoyl)-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-bromobenzoyl)-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(Br)cc1.
What is the InChIKey of 1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
The InChIKey is BLMLPTCJRWKGOO-NYDCQLBNSA-N. The full InChI is InChI=1S/C35H32BrNO4S/c1-24-13-19-31(20-14-24)42(40,41)37-23-29(21-25(2)38)34(35(39)28-15-17-30(36)18-16-28)33(27-11-7-4-8-12-27)32(37)22-26-9-5-3-6-10-26/h3-20,29,32H,21-23H2,1-2H3/t29-,32-/m0/s1.
What are the key properties of 1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one has a molecular weight of 642.62 g/mol, XLogP of 7.31, 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-bromobenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one is sourced from PubChem (CID 71659572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).