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

C25H21FN4O6S — CID 66826148

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

methyl 2-[4-[(3-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate (PubChem CID 66826148) has the molecular formula C25H21FN4O6S and a molecular weight of 524.53 g/mol. Its IUPAC name is methyl 2-[4-[(3-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
• PubChem CID: 66826148
• Molecular Formula: C25H21FN4O6S
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.12
• IUPAC Name: methyl 2-[4-[(3-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
• SMILES: COC(=O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C25H21FN4O6S/c1-36-25(33)22(13-14-30-24(32)20-7-2-3-8-21(20)28-29-30)37(34,35)19-11-9-18(10-12-19)27-23(31)16-5-4-6-17(26)15-16/h2-12,15,22H,13-14H2,1H3,(H,27,31)
• InChIKey: VJBOIAJUBPANJN-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 137.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[(3-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate (CID 66826148) is methyl 2-[4-[(3-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate.

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

The canonical SMILES for methyl 2-[4-[(3-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate is COC(=O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1.

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

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

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

methyl 2-[4-[(3-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate has a molecular weight of 524.53 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate is sourced from PubChem (CID 66826148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).