N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

C26H22N4O5S2 — CID 3183812

About N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3183812) has the molecular formula C26H22N4O5S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
• PubChem CID: 3183812
• Molecular Formula: C26H22N4O5S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.10
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
• SMILES: Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O
• InChI: InChI=1S/C26H22N4O5S2/c1-15-4-3-5-18-11-19(26(31)27-23(15)18)13-30(12-17-7-9-21-22(10-17)35-14-34-21)37(32,33)25-16(2)6-8-20-24(25)29-36-28-20/h3-11H,12-14H2,1-2H3,(H,27,31)
• InChIKey: SXRXZLMVCZSFIB-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 3183812) is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?

The InChIKey is SXRXZLMVCZSFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S2/c1-15-4-3-5-18-11-19(26(31)27-23(15)18)13-30(12-17-7-9-21-22(10-17)35-14-34-21)37(32,33)25-16(2)6-8-20-24(25)29-36-28-20/h3-11H,12-14H2,1-2H3,(H,27,31).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?

N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 534.62 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3183812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).