4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide

C21H25N7O4S — CID 162359968

About 4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide

4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide (PubChem CID 162359968) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
• PubChem CID: 162359968
• Molecular Formula: C21H25N7O4S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.17
• IUPAC Name: 4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
• SMILES: COC1c2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C2(CCCCC2)C(=O)N1N
• InChI: InChI=1S/C21H25N7O4S/c1-32-18-16-11-13-12-24-20(25-14-5-7-15(8-6-14)33(23,30)31)26-17(13)27(16)21(19(29)28(18)22)9-3-2-4-10-21/h5-8,11-12,18H,2-4,9-10,22H2,1H3,(H2,23,30,31)(H,24,25,26)
• InChIKey: WTQHIBKJCLQYML-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 158.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide (CID 162359968) is 4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide.

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

The canonical SMILES for 4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide is COC1c2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C2(CCCCC2)C(=O)N1N.

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

The InChIKey is WTQHIBKJCLQYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-32-18-16-11-13-12-24-20(25-14-5-7-15(8-6-14)33(23,30)31)26-17(13)27(16)21(19(29)28(18)22)9-3-2-4-10-21/h5-8,11-12,18H,2-4,9-10,22H2,1H3,(H2,23,30,31)(H,24,25,26).

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

4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide has a molecular weight of 471.54 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 162359968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).