4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide

C40H44N14O4S2 — CID 162360026

About 4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide

4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide (PubChem CID 162360026) has the molecular formula C40H44N14O4S2 and a molecular weight of 849.02 g/mol. Its IUPAC name is 4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide
• PubChem CID: 162360026
• Molecular Formula: C40H44N14O4S2
• Molecular Weight: 849.02 g/mol
• Exact Mass: 848.31
• IUPAC Name: 4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide
• SMILES: NC1=NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(=O)(=O)Nc4c5n(c6nc(Nc7ccc(S(N)(=O)=O)cc7)ncc46)C4(CCCCC4)C(N)=NC5)cc3)nc12
• InChI: InChI=1S/C40H44N14O4S2/c41-33-30-19-24-20-45-37(50-34(24)53(30)39(23-47-33)15-3-1-4-16-39)48-26-9-13-28(14-10-26)60(57,58)52-32-29-21-46-38(49-25-7-11-27(12-8-25)59(43,55)56)51-35(29)54-31(32)22-44-36(42)40(54)17-5-2-6-18-40/h7-14,19-21,52H,1-6,15-18,22-23H2,(H2,41,47)(H2,42,44)(H2,43,55,56)(H,45,48,50)(H,46,49,51)
• InChIKey: UPKNIUGMAVZNMJ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 268.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	849.02
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide (CID 162360026) is 4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide.

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

The canonical SMILES for 4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide is NC1=NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(=O)(=O)Nc4c5n(c6nc(Nc7ccc(S(N)(=O)=O)cc7)ncc46)C4(CCCCC4)C(N)=NC5)cc3)nc12.

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

The InChIKey is UPKNIUGMAVZNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N14O4S2/c41-33-30-19-24-20-45-37(50-34(24)53(30)39(23-47-33)15-3-1-4-16-39)48-26-9-13-28(14-10-26)60(57,58)52-32-29-21-46-38(49-25-7-11-27(12-8-25)59(43,55)56)51-35(29)54-31(32)22-44-36(42)40(54)17-5-2-6-18-40/h7-14,19-21,52H,1-6,15-18,22-23H2,(H2,41,47)(H2,42,44)(H2,43,55,56)(H,45,48,50)(H,46,49,51).

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

4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide has a molecular weight of 849.02 g/mol, XLogP of 5.02, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162360026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).