sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide

C37H41Br3F3N20NaO16S3 — CID 161245473

About sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide

sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide (PubChem CID 161245473) has the molecular formula C37H41Br3F3N20NaO16S3 and a molecular weight of 1448.82 g/mol. Its IUPAC name is sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide.

Molecular Properties

• Compound Name: sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide
• PubChem CID: 161245473
• Molecular Formula: C37H41Br3F3N20NaO16S3
• Molecular Weight: 1448.82 g/mol
• Exact Mass: 1445.03
• IUPAC Name: sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide
• SMILES: [2H]C([2H])(CNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(N)(=O)=O.[2H]C([2H])(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C([2H])([2H])NS(C)(=O)=O.[2H]C([2H])(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C([2H])([2H])NS(N)(=O)=O.[2H]OC.[Na+].[OH-]
• InChI: InChI=1S/C13H12BrFN6O5S.C12H11BrFN7O5S.C11H13BrFN7O4S.CH4O.Na.H2O/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;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;1-2;;/h2-3,6,17H,4-5H2,1H3,(H,16,19);1-2,5,17H,3-4H2,(H,16,19)(H2,15,23,24);1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23);2H,1H3;;1H2/q;;;;+1;/p-1/i4D2,5D2;3D2,4D2;4D2;2D
• InChIKey: VAORLJJGPFSQEP-QAWDVIKXSA-M
• XLogP: -2.61
• TPSA: 534.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.82
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide?

The IUPAC name of sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide (CID 161245473) is sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide.

What is the SMILES notation for sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide?

The canonical SMILES for sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide is [2H]C([2H])(CNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(N)(=O)=O.[2H]C([2H])(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C([2H])([2H])NS(C)(=O)=O.[2H]C([2H])(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C([2H])([2H])NS(N)(=O)=O.[2H]OC.[Na+].[OH-].

What is the InChIKey of sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide?

The InChIKey is VAORLJJGPFSQEP-QAWDVIKXSA-M. The full InChI is InChI=1S/C13H12BrFN6O5S.C12H11BrFN7O5S.C11H13BrFN7O4S.CH4O.Na.H2O/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;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;1-2;;/h2-3,6,17H,4-5H2,1H3,(H,16,19);1-2,5,17H,3-4H2,(H,16,19)(H2,15,23,24);1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23);2H,1H3;;1H2/q;;;;+1;/p-1/i4D2,5D2;3D2,4D2;4D2;2D;;.

What are the key properties of sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide?

sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide has a molecular weight of 1448.82 g/mol, XLogP of -2.61, 21 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N'-(3-bromo-4-fluorophenyl)-4-[[2,2-dideuterio-2-(sulfamoylamino)ethyl]amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1,1,2,2-tetradeuterioethyl]methanesulfonamide;4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[[1,1,2,2-tetradeuterio-2-(sulfamoylamino)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole;deuteriooxymethane;hydroxide is sourced from PubChem (CID 161245473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).