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

C26H23FN4O6S — CID 56961418

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

2-[2-[4-[(3-fluorobenzoyl)amino]phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56961418) has the molecular formula C26H23FN4O6S and a molecular weight of 538.56 g/mol. Its IUPAC name is 2-[2-[4-[(3-fluorobenzoyl)amino]phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[(3-fluorobenzoyl)amino]phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• PubChem CID: 56961418
• Molecular Formula: C26H23FN4O6S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.13
• IUPAC Name: 2-[2-[4-[(3-fluorobenzoyl)amino]phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• SMILES: O=C(Nc1ccc(CCS(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1cccc(F)c1
• InChI: InChI=1S/C26H23FN4O6S/c27-19-5-3-4-18(16-19)24(32)28-20-10-8-17(9-11-20)13-15-38(36,37)23(26(34)35)12-14-31-25(33)21-6-1-2-7-22(21)29-30-31/h1-11,16,23H,12-15H2,(H,28,32)(H,34,35)
• InChIKey: CBABWTFWFPJJEL-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 148.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-[(3-fluorobenzoyl)amino]phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56961418) is 2-[2-[4-[(3-fluorobenzoyl)amino]phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

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

The canonical SMILES for 2-[2-[4-[(3-fluorobenzoyl)amino]phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(Nc1ccc(CCS(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1cccc(F)c1.

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

The InChIKey is CBABWTFWFPJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O6S/c27-19-5-3-4-18(16-19)24(32)28-20-10-8-17(9-11-20)13-15-38(36,37)23(26(34)35)12-14-31-25(33)21-6-1-2-7-22(21)29-30-31/h1-11,16,23H,12-15H2,(H,28,32)(H,34,35).

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

2-[2-[4-[(3-fluorobenzoyl)amino]phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 538.56 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(3-fluorobenzoyl)amino]phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56961418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).