N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C27H26N4O4S2 — CID 1170078

About N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 1170078) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
• PubChem CID: 1170078
• Molecular Formula: C27H26N4O4S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.14
• IUPAC Name: N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
• SMILES: COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
• InChI: InChI=1S/C27H26N4O4S2/c1-17-6-4-5-7-19(17)12-13-31(37(33,34)26-18(2)8-10-24-25(26)30-36-29-24)16-21-14-20-15-22(35-3)9-11-23(20)28-27(21)32/h4-11,14-15H,12-13,16H2,1-3H3,(H,28,32)
• InChIKey: QCOALETUOCBVQX-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?

The IUPAC name of N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 1170078) is N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

What is the SMILES notation for N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?

The canonical SMILES for N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1.

What is the InChIKey of N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?

The InChIKey is QCOALETUOCBVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c1-17-6-4-5-7-19(17)12-13-31(37(33,34)26-18(2)8-10-24-25(26)30-36-29-24)16-21-14-20-15-22(35-3)9-11-23(20)28-27(21)32/h4-11,14-15H,12-13,16H2,1-3H3,(H,28,32).

What are the key properties of N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?

N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 534.66 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 1170078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).