N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

C27H26N4O4S2 — CID 1170500

About N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 1170500) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• PubChem CID: 1170500
• Molecular Formula: C27H26N4O4S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.14
• IUPAC Name: N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• SMILES: COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)S(=O)(=O)c2c(C)ccc3nsnc23)cc1
• InChI: InChI=1S/C27H26N4O4S2/c1-16-11-18(3)22-13-20(27(32)28-24(22)12-16)15-31(14-19-6-8-21(35-4)9-7-19)37(33,34)26-17(2)5-10-23-25(26)30-36-29-23/h5-13H,14-15H2,1-4H3,(H,28,32)
• InChIKey: NPPZQXUAXILTCA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 1170500) is N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide.

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

The canonical SMILES for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide is COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)S(=O)(=O)c2c(C)ccc3nsnc23)cc1.

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

The InChIKey is NPPZQXUAXILTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c1-16-11-18(3)22-13-20(27(32)28-24(22)12-16)15-31(14-19-6-8-21(35-4)9-7-19)37(33,34)26-17(2)5-10-23-25(26)30-36-29-23/h5-13H,14-15H2,1-4H3,(H,28,32).

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

N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 534.66 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 1170500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).