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

C25H22F3N3O5S — CID 3603536

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

4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 3603536) has the molecular formula C25H22F3N3O5S and a molecular weight of 533.53 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]benzoic acid.

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]benzoic acid
• PubChem CID: 3603536
• Molecular Formula: C25H22F3N3O5S
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.12
• IUPAC Name: 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
• 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)
• InChIKey: URXCGEFZTUOVDK-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]benzoic acid?

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]benzoic acid (CID 3603536) is 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid.

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]benzoic acid?

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]benzoic acid 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]benzoic acid?

The InChIKey is URXCGEFZTUOVDK-UHFFFAOYSA-N. 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).

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]benzoic acid?

4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 533.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]benzoic acid is sourced from PubChem (CID 3603536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).