2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide

C32H34N2O5S2 — CID 68882310

About 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide

2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide (PubChem CID 68882310) has the molecular formula C32H34N2O5S2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide
• PubChem CID: 68882310
• Molecular Formula: C32H34N2O5S2
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.19
• IUPAC Name: 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide
• SMILES: CC(C)NC(=O)C(=Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C32H34N2O5S2/c1-21(2)34-31(35)29(23-12-14-27(15-13-23)40(5,36)37)18-22-9-7-10-24(17-22)28-20-26(32(3,4)41(6,38)39)19-25-11-8-16-33-30(25)28/h7-21H,1-6H3,(H,34,35)
• InChIKey: MFVDHDWORIHHOB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 110.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide?

The IUPAC name of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide (CID 68882310) is 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide.

What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide?

The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)C(=Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide?

The InChIKey is MFVDHDWORIHHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5S2/c1-21(2)34-31(35)29(23-12-14-27(15-13-23)40(5,36)37)18-22-9-7-10-24(17-22)28-20-26(32(3,4)41(6,38)39)19-25-11-8-16-33-30(25)28/h7-21H,1-6H3,(H,34,35).

What are the key properties of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide?

2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 590.77 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 68882310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).