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

C27H26N4O3S2 — CID 3186097

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

N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3186097) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
• PubChem CID: 3186097
• Molecular Formula: C27H26N4O3S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.14
• IUPAC Name: N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
• SMILES: Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3cccc4nsnc34)cc2c1
• InChI: InChI=1S/C27H26N4O3S2/c1-17-13-19(3)25-21(14-17)15-22(27(32)28-25)16-31(12-11-20-8-5-4-7-18(20)2)36(33,34)24-10-6-9-23-26(24)30-35-29-23/h4-10,13-15H,11-12,16H2,1-3H3,(H,28,32)
• InChIKey: AEGRVMKHABYQDZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?

The IUPAC name of N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 3186097) is N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

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

The canonical SMILES for N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3cccc4nsnc34)cc2c1.

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

The InChIKey is AEGRVMKHABYQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-17-13-19(3)25-21(14-17)15-22(27(32)28-25)16-31(12-11-20-8-5-4-7-18(20)2)36(33,34)24-10-6-9-23-26(24)30-35-29-23/h4-10,13-15H,11-12,16H2,1-3H3,(H,28,32).

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

N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 518.66 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3186097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).