2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H21FN4O6S — CID 66825325

About 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825325) has the molecular formula C25H21FN4O6S and a molecular weight of 524.53 g/mol. Its IUPAC name is 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• PubChem CID: 66825325
• Molecular Formula: C25H21FN4O6S
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.12
• IUPAC Name: 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• SMILES: Cc1ccc2nnn(CCC(C(=O)O)S(=O)(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3)c(=O)c2c1
• InChI: InChI=1S/C25H21FN4O6S/c1-15-2-11-21-20(14-15)24(32)30(29-28-21)13-12-22(25(33)34)37(35,36)19-9-7-18(8-10-19)27-23(31)16-3-5-17(26)6-4-16/h2-11,14,22H,12-13H2,1H3,(H,27,31)(H,33,34)
• InChIKey: QDALOSHSDLAZOJ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 148.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The IUPAC name of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825325) is 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

What is the SMILES notation for 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The canonical SMILES for 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc2nnn(CCC(C(=O)O)S(=O)(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3)c(=O)c2c1.

What is the InChIKey of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The InChIKey is QDALOSHSDLAZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O6S/c1-15-2-11-21-20(14-15)24(32)30(29-28-21)13-12-22(25(33)34)37(35,36)19-9-7-18(8-10-19)27-23(31)16-3-5-17(26)6-4-16/h2-11,14,22H,12-13H2,1H3,(H,27,31)(H,33,34).

What are the key properties of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 524.53 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).