4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C26H27BrN6O3S — CID 11592328

About 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 11592328) has the molecular formula C26H27BrN6O3S and a molecular weight of 583.51 g/mol. Its IUPAC name is 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
• PubChem CID: 11592328
• Molecular Formula: C26H27BrN6O3S
• Molecular Weight: 583.51 g/mol
• Exact Mass: 582.10
• IUPAC Name: 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
• SMILES: Cc1cc(-c2cc(O)ccc2Br)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
• InChI: InChI=1S/C26H27BrN6O3S/c1-17-14-18(22-16-20(34)6-9-23(22)27)15-24-25(17)30-26(32-31-24)29-19-4-7-21(8-5-19)37(35,36)28-10-13-33-11-2-3-12-33/h4-9,14-16,28,34H,2-3,10-13H2,1H3,(H,29,30,32)
• InChIKey: AJVISBGKRJRTQV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The IUPAC name of 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 11592328) is 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

What is the SMILES notation for 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The canonical SMILES for 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1cc(-c2cc(O)ccc2Br)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12.

What is the InChIKey of 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The InChIKey is AJVISBGKRJRTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN6O3S/c1-17-14-18(22-16-20(34)6-9-23(22)27)15-24-25(17)30-26(32-31-24)29-19-4-7-21(8-5-19)37(35,36)28-10-13-33-11-2-3-12-33/h4-9,14-16,28,34H,2-3,10-13H2,1H3,(H,29,30,32).

What are the key properties of 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 583.51 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(2-bromo-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 11592328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).