4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate

C25H21F3N3O5S- — CID 3603535

About 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate

4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate (PubChem CID 3603535) has the molecular formula C25H21F3N3O5S- and a molecular weight of 532.52 g/mol. Its IUPAC name is 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

• Compound Name: 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
• PubChem CID: 3603535
• Molecular Formula: C25H21F3N3O5S-
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.12
• IUPAC Name: 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
• SMILES: O=C([O-])c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C25H22F3N3O5S/c26-25(27,28)18-3-1-4-19(11-18)37(35,36)29-20-10-16(24(33)34)7-8-22(20)30-12-15-9-17(14-30)21-5-2-6-23(32)31(21)13-15/h1-8,10-11,15,17,29H,9,12-14H2,(H,33,34)/p-1
• InChIKey: URXCGEFZTUOVDK-UHFFFAOYSA-M
• XLogP: 2.66
• TPSA: 111.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?

The IUPAC name of 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate (CID 3603535) is 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate.

What is the SMILES notation for 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?

The canonical SMILES for 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate is O=C([O-])c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?

The InChIKey is URXCGEFZTUOVDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F3N3O5S/c26-25(27,28)18-3-1-4-19(11-18)37(35,36)29-20-10-16(24(33)34)7-8-22(20)30-12-15-9-17(14-30)21-5-2-6-23(32)31(21)13-15/h1-8,10-11,15,17,29H,9,12-14H2,(H,33,34)/p-1.

What are the key properties of 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate?

4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate has a molecular weight of 532.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 3603535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).