4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide

C21H25N7O2S — CID 162360198

About 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide

4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide (PubChem CID 162360198) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide
• PubChem CID: 162360198
• Molecular Formula: C21H25N7O2S
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.18
• IUPAC Name: 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide
• SMILES: CC1=NN(C)c2cc3cnc(NS(=O)(=O)c4ccc(N)cc4)nc3n2C12CCCCC2
• InChI: InChI=1S/C21H25N7O2S/c1-14-21(10-4-3-5-11-21)28-18(27(2)25-14)12-15-13-23-20(24-19(15)28)26-31(29,30)17-8-6-16(22)7-9-17/h6-9,12-13H,3-5,10-11,22H2,1-2H3,(H,23,24,26)
• InChIKey: HIGLFGKBSIFQNW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 118.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?

The IUPAC name of 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide (CID 162360198) is 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide.

What is the SMILES notation for 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?

The canonical SMILES for 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide is CC1=NN(C)c2cc3cnc(NS(=O)(=O)c4ccc(N)cc4)nc3n2C12CCCCC2.

What is the InChIKey of 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?

The InChIKey is HIGLFGKBSIFQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-14-21(10-4-3-5-11-21)28-18(27(2)25-14)12-15-13-23-20(24-19(15)28)26-31(29,30)17-8-6-16(22)7-9-17/h6-9,12-13H,3-5,10-11,22H2,1-2H3,(H,23,24,26).

What are the key properties of 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?

4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide has a molecular weight of 439.55 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide is sourced from PubChem (CID 162360198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).