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

C33H35NO6S2 — CID 71657955

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

2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone (PubChem CID 71657955) has the molecular formula C33H35NO6S2 and a molecular weight of 605.78 g/mol. Its IUPAC name is 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone.

Molecular Properties

• Compound Name: 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
• PubChem CID: 71657955
• Molecular Formula: C33H35NO6S2
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.19
• IUPAC Name: 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CCS(C)(=O)=O)cc1
• InChI: InChI=1S/C33H35NO6S2/c1-23-13-17-28(18-14-23)42(39,40)34-22-27(21-30(35)24-15-16-24)32(33(36)26-11-7-4-8-12-26)31(25-9-5-3-6-10-25)29(34)19-20-41(2,37)38/h3-14,17-18,24,27,29H,15-16,19-22H2,1-2H3/t27-,29-/m0/s1
• InChIKey: KZWUROYWFHEWCS-YTMVLYRLSA-N
• XLogP: 5.12
• TPSA: 105.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?

The IUPAC name of 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) is 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone.

What is the SMILES notation for 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?

The canonical SMILES for 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone is Cc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CCS(C)(=O)=O)cc1.

What is the InChIKey of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?

The InChIKey is KZWUROYWFHEWCS-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H35NO6S2/c1-23-13-17-28(18-14-23)42(39,40)34-22-27(21-30(35)24-15-16-24)32(33(36)26-11-7-4-8-12-26)31(25-9-5-3-6-10-25)29(34)19-20-41(2,37)38/h3-14,17-18,24,27,29H,15-16,19-22H2,1-2H3/t27-,29-/m0/s1.

What are the key properties of 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?

2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone has a molecular weight of 605.78 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone is sourced from PubChem (CID 71657955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).