3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate

C53H56Br4ClF4N27O21S4 — CID 157414264

About 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate

3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate (PubChem CID 157414264) has the molecular formula C53H56Br4ClF4N27O21S4 and a molecular weight of 1974.58 g/mol. Its IUPAC name is 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate.

Molecular Properties

• Compound Name: 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate
• PubChem CID: 157414264
• Molecular Formula: C53H56Br4ClF4N27O21S4
• Molecular Weight: 1974.58 g/mol
• Exact Mass: 1968.99
• IUPAC Name: 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)Cl.[2H]c1cc(F)c(Br)c([2H])c1-n1c(-c2nonc2NCCN)noc1=O.[2H]c1cc(F)c(Br)c([2H])c1-n1c(-c2nonc2NCCNS(C)(=O)=O)noc1=O.[2H]c1cc(F)c(Br)c([2H])c1-n1c(-c2nonc2NCCNS(N)(=O)=O)noc1=O.[2H]c1cc(F)c(Br)c([2H])c1/N=C(\NO)c1nonc1NCCNS(N)(=O)=O
• InChI: InChI=1S/C13H12BrFN6O5S.C12H11BrFN7O5S.C12H10BrFN6O3.C11H13BrFN7O4S.C5H10ClNO4S/c1-27(23,24)17-5-4-16-11-10(18-26-19-11)12-20-25-13(22)21(12)7-2-3-9(15)8(14)6-7;13-7-5-6(1-2-8(7)14)21-11(20-25-12(21)22)9-10(19-26-18-9)16-3-4-17-27(15,23)24;13-7-5-6(1-2-8(7)14)20-11(19-22-12(20)21)9-10(16-4-3-15)18-23-17-9;12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23;1-5(2,3)11-4(8)7-12(6,9)10/h2-3,6,17H,4-5H2,1H3,(H,16,19);1-2,5,17H,3-4H2,(H,16,19)(H2,15,23,24);1-2,5H,3-4,15H2,(H,16,18);1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23);1-3H3,(H,7,8)/i2D,6D;3*1D,5D
• InChIKey: BOQQXWRBTKPFST-YERSBSIVSA-N
• XLogP: 3.10
• TPSA: 681.55 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 27
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.58
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate?

The IUPAC name of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate (CID 157414264) is 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate.

What is the SMILES notation for 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate?

The canonical SMILES for 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate is CC(C)(C)OC(=O)NS(=O)(=O)Cl.[2H]c1cc(F)c(Br)c([2H])c1-n1c(-c2nonc2NCCN)noc1=O.[2H]c1cc(F)c(Br)c([2H])c1-n1c(-c2nonc2NCCNS(C)(=O)=O)noc1=O.[2H]c1cc(F)c(Br)c([2H])c1-n1c(-c2nonc2NCCNS(N)(=O)=O)noc1=O.[2H]c1cc(F)c(Br)c([2H])c1/N=C(\NO)c1nonc1NCCNS(N)(=O)=O.

What is the InChIKey of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate?

The InChIKey is BOQQXWRBTKPFST-YERSBSIVSA-N. The full InChI is InChI=1S/C13H12BrFN6O5S.C12H11BrFN7O5S.C12H10BrFN6O3.C11H13BrFN7O4S.C5H10ClNO4S/c1-27(23,24)17-5-4-16-11-10(18-26-19-11)12-20-25-13(22)21(12)7-2-3-9(15)8(14)6-7;13-7-5-6(1-2-8(7)14)21-11(20-25-12(21)22)9-10(19-26-18-9)16-3-4-17-27(15,23)24;13-7-5-6(1-2-8(7)14)20-11(19-22-12(20)21)9-10(16-4-3-15)18-23-17-9;12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23;1-5(2,3)11-4(8)7-12(6,9)10/h2-3,6,17H,4-5H2,1H3,(H,16,19);1-2,5,17H,3-4H2,(H,16,19)(H2,15,23,24);1-2,5H,3-4,15H2,(H,16,18);1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23);1-3H3,(H,7,8)/i2D,6D;3*1D,5D;.

What are the key properties of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate?

3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate has a molecular weight of 1974.58 g/mol, XLogP of 3.10, 27 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-(3-bromo-2,6-dideuterio-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]methanesulfonamide;4-(3-bromo-2,6-dideuterio-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;tert-butyl N-chlorosulfonylcarbamate is sourced from PubChem (CID 157414264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).