copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)

C108H153CuN19O32S12 — CID 162105226

About copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)

copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide) (PubChem CID 162105226) has the molecular formula C108H153CuN19O32S12 and a molecular weight of 2677.86 g/mol. Its IUPAC name is copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide).

Molecular Properties

• Compound Name: copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)
• PubChem CID: 162105226
• Molecular Formula: C108H153CuN19O32S12
• Molecular Weight: 2677.86 g/mol
• Exact Mass: 2674.69
• IUPAC Name: copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)
• SMILES: C.CC(C)OCCCNS(=O)(=O)CCCS(=O)(=O)c1ccc(C#N)c(C#N)c1.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(=O)(=O)c1ccc(C#N)c(C#N)c1.CSOOCCCSOONCC(C)O.NOC(=O)c1ccccc1.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.C17H23N3O5S2.C14H17N3O5S2.3C10H23NO5S2.C7H17NO5S2.C7H7NO2.CH4.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-14(2)25-8-3-7-20-27(23,24)10-4-9-26(21,22)17-6-5-15(12-18)16(11-17)13-19;1-11(18)10-17-24(21,22)6-2-5-23(19,20)14-4-3-12(8-15)13(7-14)9-16;3*1-10(2)16-7-4-6-11-18(14,15)9-5-8-17(3,12)13;1-7(9)6-8-11-13-15-5-3-4-10-12-14-2;8-10-7(9)6-4-2-1-3-5-6;;/h1-16H;5-6,11,14,20H,3-4,7-10H2,1-2H3;3-4,7,11,17-18H,2,5-6,10H2,1H3;3*10-11H,4-9H2,1-3H3;7-9H,3-6H2,1-2H3;1-5H,8H2;1H4;/q-2;;;;;;;;;+2
• InChIKey: ZFKLZRFXELZMAU-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 780.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 46
• Rotatable Bonds: 61
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2677.86
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)?

The IUPAC name of copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide) (CID 162105226) is copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide).

What is the SMILES notation for copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)?

The canonical SMILES for copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide) is C.CC(C)OCCCNS(=O)(=O)CCCS(=O)(=O)c1ccc(C#N)c(C#N)c1.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(=O)(=O)c1ccc(C#N)c(C#N)c1.CSOOCCCSOONCC(C)O.NOC(=O)c1ccccc1.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)?

The InChIKey is ZFKLZRFXELZMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8.C17H23N3O5S2.C14H17N3O5S2.3C10H23NO5S2.C7H17NO5S2.C7H7NO2.CH4.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-14(2)25-8-3-7-20-27(23,24)10-4-9-26(21,22)17-6-5-15(12-18)16(11-17)13-19;1-11(18)10-17-24(21,22)6-2-5-23(19,20)14-4-3-12(8-15)13(7-14)9-16;3*1-10(2)16-7-4-6-11-18(14,15)9-5-8-17(3,12)13;1-7(9)6-8-11-13-15-5-3-4-10-12-14-2;8-10-7(9)6-4-2-1-3-5-6;;/h1-16H;5-6,11,14,20H,3-4,7-10H2,1-2H3;3-4,7,11,17-18H,2,5-6,10H2,1H3;3*10-11H,4-9H2,1-3H3;7-9H,3-6H2,1-2H3;1-5H,8H2;1H4;/q-2;;;;;;;;;+2.

What are the key properties of copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)?

copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide) has a molecular weight of 2677.86 g/mol, XLogP of 10.25, 61 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for copper;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;methane;1-(3-methylsulfanylperoxypropylsulfanylperoxyamino)propan-2-ol;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide) is sourced from PubChem (CID 162105226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).