N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C28H28N2O5S — CID 1162186

About N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 1162186) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 1162186
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: Cc1cc(C)c2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1
• InChI: InChI=1S/C28H28N2O5S/c1-19-14-20(2)24-16-22(28(31)29-25(24)15-19)18-30(11-10-21-6-4-3-5-7-21)36(32,33)23-8-9-26-27(17-23)35-13-12-34-26/h3-9,14-17H,10-13,18H2,1-2H3,(H,29,31)
• InChIKey: BKFVMJBGIFVLPW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 1162186) is N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cc(C)c2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1.

What is the InChIKey of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is BKFVMJBGIFVLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-19-14-20(2)24-16-22(28(31)29-25(24)15-19)18-30(11-10-21-6-4-3-5-7-21)36(32,33)23-8-9-26-27(17-23)35-13-12-34-26/h3-9,14-17H,10-13,18H2,1-2H3,(H,29,31).

What are the key properties of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 504.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 1162186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).