4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide

C21H21F3N6O2S — CID 162360174

About 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide

4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide (PubChem CID 162360174) has the molecular formula C21H21F3N6O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide.

Molecular Properties

• Compound Name: 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide
• PubChem CID: 162360174
• Molecular Formula: C21H21F3N6O2S
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.14
• IUPAC Name: 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide
• SMILES: NS(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NC4C(F)(F)F)cc1
• InChI: InChI=1S/C21H21F3N6O2S/c22-21(23,24)16-15-10-12-11-26-19(27-13-4-6-14(7-5-13)33(25)32)29-17(12)30(15)20(18(31)28-16)8-2-1-3-9-20/h4-7,10-11,16H,1-3,8-9,25H2,(H,28,31)(H,26,27,29)
• InChIKey: UXYWXPPATFJJCV-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide?

The IUPAC name of 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide (CID 162360174) is 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide.

What is the SMILES notation for 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide?

The canonical SMILES for 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide is NS(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NC4C(F)(F)F)cc1.

What is the InChIKey of 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide?

The InChIKey is UXYWXPPATFJJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2S/c22-21(23,24)16-15-10-12-11-26-19(27-13-4-6-14(7-5-13)33(25)32)29-17(12)30(15)20(18(31)28-16)8-2-1-3-9-20/h4-7,10-11,16H,1-3,8-9,25H2,(H,28,31)(H,26,27,29).

What are the key properties of 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide?

4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide has a molecular weight of 478.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide is sourced from PubChem (CID 162360174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).