sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide

C61H83Br4F4N32NaO22S6 — CID 157108889

IUPACsodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide
SMILESC.C.CS(=O)(=O)N/C(N)=N/CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.CS(=O)(=O)N/C(N)=N/CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.CS(=O)(=O)NC(=NCCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(C)(=O)=O.CS(=O)(=O)NC(=NCCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(C)(=O)=O.[Na+].[OH-]
InChIInChI=1S/2C15H20BrFN8O6S2.C15H16BrFN8O5S.C14H18BrFN8O4S.2CH4.Na.H2O/c2*1-32(27,28)24-15(25-33(2,29)30)19-7-3-6-18-13-12(22-31-23-13)14(21-26)20-9-4-5-11(17)10(16)8-9;1-31(27,28)24-14(18)20-6-2-5-19-12-11(21-30-22-12)13-23-29-15(26)25(13)8-3-4-10(17)9(16)7-8;1-29(26,27)24-14(17)19-6-2-5-18-12-11(22-28-23-12)13(21-25)20-8-3-4-10(16)9(15)7-8;;;;/h2*4-5,8,26H,3,6-7H2,1-2H3,(H,18,23)(H,20,21)(H2,19,24,25);3-4,7H,2,5-6H2,1H3,(H,19,22)(H3,18,20,24);3-4,7,25H,2,5-6H2,1H3,(H,18,23)(H,20,21)(H3,17,19,24);2*1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyAGPRIOCSDWHDMV-UHFFFAOYSA-M
MW2227.54 g/mol
LogP-0.19
Rot. Bonds34

About sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide

sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide (PubChem CID 157108889) has the molecular formula C61H83Br4F4N32NaO22S6 and a molecular weight of 2227.54 g/mol. Its IUPAC name is sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide.

Molecular Properties

Compound Namesodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide
PubChem CID157108889
Molecular FormulaC61H83Br4F4N32NaO22S6
Molecular Weight2227.54 g/mol
Exact Mass2222.13
IUPAC Namesodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide
SMILESC.C.CS(=O)(=O)N/C(N)=N/CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.CS(=O)(=O)N/C(N)=N/CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.CS(=O)(=O)NC(=NCCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(C)(=O)=O.CS(=O)(=O)NC(=NCCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(C)(=O)=O.[Na+].[OH-]
InChIInChI=1S/2C15H20BrFN8O6S2.C15H16BrFN8O5S.C14H18BrFN8O4S.2CH4.Na.H2O/c2*1-32(27,28)24-15(25-33(2,29)30)19-7-3-6-18-13-12(22-31-23-13)14(21-26)20-9-4-5-11(17)10(16)8-9;1-31(27,28)24-14(18)20-6-2-5-19-12-11(21-30-22-12)13-23-29-15(26)25(13)8-3-4-10(17)9(16)7-8;1-29(26,27)24-14(17)19-6-2-5-18-12-11(22-28-23-12)13(21-25)20-8-3-4-10(16)9(15)7-8;;;;/h2*4-5,8,26H,3,6-7H2,1-2H3,(H,18,23)(H,20,21)(H2,19,24,25);3-4,7H,2,5-6H2,1H3,(H,19,22)(H3,18,20,24);3-4,7,25H,2,5-6H2,1H3,(H,18,23)(H,20,21)(H3,17,19,24);2*1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyAGPRIOCSDWHDMV-UHFFFAOYSA-M
XLogP-0.19
TPSA794.19 Ų
H-Bond Donors18
H-Bond Acceptors43
Rotatable Bonds34
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002227.54
LogP ≤ 5-0.19
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1043

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'}

Analyze sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide?
The IUPAC name of sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide (CID 157108889) is sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide.
What is the SMILES notation for sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide?
The canonical SMILES for sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide is C.C.CS(=O)(=O)N/C(N)=N/CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.CS(=O)(=O)N/C(N)=N/CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.CS(=O)(=O)NC(=NCCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(C)(=O)=O.CS(=O)(=O)NC(=NCCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NS(C)(=O)=O.[Na+].[OH-].
What is the InChIKey of sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide?
The InChIKey is AGPRIOCSDWHDMV-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H20BrFN8O6S2.C15H16BrFN8O5S.C14H18BrFN8O4S.2CH4.Na.H2O/c2*1-32(27,28)24-15(25-33(2,29)30)19-7-3-6-18-13-12(22-31-23-13)14(21-26)20-9-4-5-11(17)10(16)8-9;1-31(27,28)24-14(18)20-6-2-5-19-12-11(21-30-22-12)13-23-29-15(26)25(13)8-3-4-10(17)9(16)7-8;1-29(26,27)24-14(17)19-6-2-5-18-12-11(22-28-23-12)13(21-25)20-8-3-4-10(16)9(15)7-8;;;;/h2*4-5,8,26H,3,6-7H2,1-2H3,(H,18,23)(H,20,21)(H2,19,24,25);3-4,7H,2,5-6H2,1H3,(H,19,22)(H3,18,20,24);3-4,7,25H,2,5-6H2,1H3,(H,18,23)(H,20,21)(H3,17,19,24);2*1H4;;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide?
sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide has a molecular weight of 2227.54 g/mol, XLogP of -0.19, 34 rotatable bonds, 18 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[3-[[amino(methanesulfonamido)methylidene]amino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;bis(4-[3-[bis(methanesulfonamido)methylideneamino]propylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-methylsulfonylguanidine;methane;hydroxide is sourced from PubChem (CID 157108889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).