N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C28H28N2O5S — CID 1169987

About N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 1169987) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 1169987
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
• InChI: InChI=1S/C28H28N2O5S/c1-19-5-3-7-21(15-19)11-12-30(18-23-16-22-8-4-6-20(2)27(22)29-28(23)31)36(32,33)24-9-10-25-26(17-24)35-14-13-34-25/h3-10,15-17H,11-14,18H2,1-2H3,(H,29,31)
• InChIKey: SIFMKYQVLMRWNO-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-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 1169987) is N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc3c(c2)OCCO3)c1.

What is the InChIKey of N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

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

What are the key properties of N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-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-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 1169987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).