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

C30H31NO4S — CID 71659704

IUPAC1-[(3R,6S)-4-benzoyl-6-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
SMILESCC[C@H]1C(c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](CC(C)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H31NO4S/c1-4-27-28(23-11-7-5-8-12-23)29(30(33)24-13-9-6-10-14-24)25(19-22(3)32)20-31(27)36(34,35)26-17-15-21(2)16-18-26/h5-18,25,27H,4,19-20H2,1-3H3/t25-,27-/m0/s1
InChIKeyYRAGCVWVTYOKFP-BDYUSTAISA-N
MW501.65 g/mol
LogP5.71
Rot. Bonds8

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

1-[(3R,6S)-4-benzoyl-6-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one (PubChem CID 71659704) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 1-[(3R,6S)-4-benzoyl-6-ethyl-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-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
PubChem CID71659704
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name1-[(3R,6S)-4-benzoyl-6-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
SMILESCC[C@H]1C(c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](CC(C)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H31NO4S/c1-4-27-28(23-11-7-5-8-12-23)29(30(33)24-13-9-6-10-14-24)25(19-22(3)32)20-31(27)36(34,35)26-17-15-21(2)16-18-26/h5-18,25,27H,4,19-20H2,1-3H3/t25-,27-/m0/s1
InChIKeyYRAGCVWVTYOKFP-BDYUSTAISA-N
XLogP5.71
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-4-benzoyl-6-ethyl-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-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one (CID 71659704) is 1-[(3R,6S)-4-benzoyl-6-ethyl-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-ethyl-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-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one is CC[C@H]1C(c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](CC(C)=O)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(3R,6S)-4-benzoyl-6-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
The InChIKey is YRAGCVWVTYOKFP-BDYUSTAISA-N. The full InChI is InChI=1S/C30H31NO4S/c1-4-27-28(23-11-7-5-8-12-23)29(30(33)24-13-9-6-10-14-24)25(19-22(3)32)20-31(27)36(34,35)26-17-15-21(2)16-18-26/h5-18,25,27H,4,19-20H2,1-3H3/t25-,27-/m0/s1.
What are the key properties of 1-[(3R,6S)-4-benzoyl-6-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one?
1-[(3R,6S)-4-benzoyl-6-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one has a molecular weight of 501.65 g/mol, XLogP of 5.71, 8 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-ethyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one is sourced from PubChem (CID 71659704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).