amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol

C107H150CuN19O32S12- — CID 158562710

About amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol

amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol (PubChem CID 158562710) has the molecular formula C107H150CuN19O32S12- and a molecular weight of 2662.83 g/mol. Its IUPAC name is amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol.

Molecular Properties

• Compound Name: amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol
• PubChem CID: 158562710
• Molecular Formula: C107H150CuN19O32S12-
• Molecular Weight: 2662.83 g/mol
• Exact Mass: 2659.66
• IUPAC Name: amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol
• SMILES: 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.NOC(=O)c1ccccc1.[Cu].[H]N=S(=O)(CCC)CS(=O)(=O)CCOCO.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H17N8.C17H23N3O5S2.C14H17N3O5S2.3C10H23NO5S2.C7H17NO5S2.C7H7NO2.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;1-2-4-14(8,10)7-15(11,12)5-3-13-6-9;8-10-7(9)6-4-2-1-3-5-6;/h1-16H,(H-,33,34,35,36,37,38,39,40);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;8-9H,2-7H2,1H3;1-5H,8H2;/q-1
• InChIKey: HRBTYSLGNHQMEY-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 817.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 44
• Rotatable Bonds: 58
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2662.83
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol?

The IUPAC name of amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol (CID 158562710) is amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol.

What is the SMILES notation for amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol?

The canonical SMILES for amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol is 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.NOC(=O)c1ccccc1.[Cu].[H]N=S(=O)(CCC)CS(=O)(=O)CCOCO.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol?

The InChIKey is HRBTYSLGNHQMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N8.C17H23N3O5S2.C14H17N3O5S2.3C10H23NO5S2.C7H17NO5S2.C7H7NO2.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;1-2-4-14(8,10)7-15(11,12)5-3-13-6-9;8-10-7(9)6-4-2-1-3-5-6;/h1-16H,(H-,33,34,35,36,37,38,39,40);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;8-9H,2-7H2,1H3;1-5H,8H2;/q-1;;;;;;;;.

What are the key properties of amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol?

amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol has a molecular weight of 2662.83 g/mol, XLogP of 8.68, 58 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for amino benzoate;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide;2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[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;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide);2-[(propylsulfonimidoyl)methylsulfonyl]ethoxymethanol is sourced from PubChem (CID 158562710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).