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

C33H35NO4S — CID 71657891

IUPAC2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
SMILESCCC[C@H]1C(c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](CC(=O)C2CC2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H35NO4S/c1-3-10-29-31(25-11-6-4-7-12-25)32(33(36)26-13-8-5-9-14-26)27(21-30(35)24-17-18-24)22-34(29)39(37,38)28-19-15-23(2)16-20-28/h4-9,11-16,19-20,24,27,29H,3,10,17-18,21-22H2,1-2H3/t27-,29-/m0/s1
InChIKeyJGGUKFDCWSETRK-YTMVLYRLSA-N
MW541.71 g/mol
LogP6.49
Rot. Bonds10

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

2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone (PubChem CID 71657891) has the molecular formula C33H35NO4S and a molecular weight of 541.71 g/mol. Its IUPAC name is 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
PubChem CID71657891
Molecular FormulaC33H35NO4S
Molecular Weight541.71 g/mol
Exact Mass541.23
IUPAC Name2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
SMILESCCC[C@H]1C(c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](CC(=O)C2CC2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H35NO4S/c1-3-10-29-31(25-11-6-4-7-12-25)32(33(36)26-13-8-5-9-14-26)27(21-30(35)24-17-18-24)22-34(29)39(37,38)28-19-15-23(2)16-20-28/h4-9,11-16,19-20,24,27,29H,3,10,17-18,21-22H2,1-2H3/t27-,29-/m0/s1
InChIKeyJGGUKFDCWSETRK-YTMVLYRLSA-N
XLogP6.49
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
The IUPAC name of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone (CID 71657891) is 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
The canonical SMILES for 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone is CCC[C@H]1C(c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](CC(=O)C2CC2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
The InChIKey is JGGUKFDCWSETRK-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H35NO4S/c1-3-10-29-31(25-11-6-4-7-12-25)32(33(36)26-13-8-5-9-14-26)27(21-30(35)24-17-18-24)22-34(29)39(37,38)28-19-15-23(2)16-20-28/h4-9,11-16,19-20,24,27,29H,3,10,17-18,21-22H2,1-2H3/t27-,29-/m0/s1.
What are the key properties of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone has a molecular weight of 541.71 g/mol, XLogP of 6.49, 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-1-(4-methylphenyl)sulfonyl-5-phenyl-6-propyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone is sourced from PubChem (CID 71657891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).