4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide

C28H33N7O3S — CID 143121767

About 4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide

4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 143121767) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
• PubChem CID: 143121767
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
• SMILES: Cc1ccc(O)cc1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)N(C)CCN4CCNCC4)cc3)nnc2c1
• InChI: InChI=1S/C28H33N7O3S/c1-19-4-7-23(36)18-25(19)21-16-20(2)27-26(17-21)32-33-28(31-27)30-22-5-8-24(9-6-22)39(37,38)34(3)14-15-35-12-10-29-11-13-35/h4-9,16-18,29,36H,10-15H2,1-3H3,(H,30,31,33)
• InChIKey: LSHJVHARWZNWIC-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide (CID 143121767) is 4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide.

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

The canonical SMILES for 4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide is Cc1ccc(O)cc1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)N(C)CCN4CCNCC4)cc3)nnc2c1.

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

The InChIKey is LSHJVHARWZNWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-19-4-7-23(36)18-25(19)21-16-20(2)27-26(17-21)32-33-28(31-27)30-22-5-8-24(9-6-22)39(37,38)34(3)14-15-35-12-10-29-11-13-35/h4-9,16-18,29,36H,10-15H2,1-3H3,(H,30,31,33).

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

4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 547.69 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 143121767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).