pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate

C100H134ClF3N31Na5O17S5 — CID 167638278

About pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate

pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (PubChem CID 167638278) has the molecular formula C100H134ClF3N31Na5O17S5 and a molecular weight of 2410.10 g/mol. Its IUPAC name is pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.

Molecular Properties

• Compound Name: pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
• PubChem CID: 167638278
• Molecular Formula: C100H134ClF3N31Na5O17S5
• Molecular Weight: 2410.10 g/mol
• Exact Mass: 2407.83
• IUPAC Name: pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
• SMILES: CCc1cc(NC([O-])=NS(=O)(=O)N(CC2CCCN2C)c2cnn(C)c2)cc(C)c1F.CCc1cc(NC([O-])=NS(=O)(=O)N(CC2CCCN2C)c2cnn(C)c2)cc(Cl)c1F.CCc1cc(NC([O-])=NS(=O)(=O)N(c2cnn(C)c2)C2CCCN(C)C2)cc(C)c1F.Cn1cc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)nn1.Cn1nnc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)n1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C21H28N6O4S.2C20H29FN6O3S.C20H27N7O4S.C19H26ClFN6O3S.5Na/c1-26-13-19(23-25-26)27(16-8-10-31-11-9-16)32(29,30)24-21(28)22-20-17-6-2-4-14(17)12-15-5-3-7-18(15)20;1-5-15-10-16(9-14(2)19(15)21)23-20(28)24-31(29,30)27(18-11-22-26(4)12-18)13-17-7-6-8-25(17)3;1-5-15-10-16(9-14(2)19(15)21)23-20(28)24-31(29,30)27(18-11-22-26(4)13-18)17-7-6-8-25(3)12-17;1-26-23-19(22-25-26)27(15-8-10-31-11-9-15)32(29,30)24-20(28)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18;1-4-13-8-14(9-17(20)18(13)21)23-19(28)24-31(29,30)27(16-10-22-26(3)11-16)12-15-6-5-7-25(15)2;;;;;/h12-13,16H,2-11H2,1H3,(H2,22,24,28);9-12,17H,5-8,13H2,1-4H3,(H2,23,24,28);9-11,13,17H,5-8,12H2,1-4H3,(H2,23,24,28);12,15H,2-11H2,1H3,(H2,21,24,28);8-11,15H,4-7,12H2,1-3H3,(H2,23,24,28);;;;;/q;;;;;5*+1/p-5
• InChIKey: CWGJBUYSHZEHMF-UHFFFAOYSA-I
• XLogP: -9.33
• TPSA: 580.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2410.10
LogP ≤ 5	-9.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

The IUPAC name of pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (CID 167638278) is pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.

What is the SMILES notation for pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

The canonical SMILES for pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is CCc1cc(NC([O-])=NS(=O)(=O)N(CC2CCCN2C)c2cnn(C)c2)cc(C)c1F.CCc1cc(NC([O-])=NS(=O)(=O)N(CC2CCCN2C)c2cnn(C)c2)cc(Cl)c1F.CCc1cc(NC([O-])=NS(=O)(=O)N(c2cnn(C)c2)C2CCCN(C)C2)cc(C)c1F.Cn1cc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)nn1.Cn1nnc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)n1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

The InChIKey is CWGJBUYSHZEHMF-UHFFFAOYSA-I. The full InChI is InChI=1S/C21H28N6O4S.2C20H29FN6O3S.C20H27N7O4S.C19H26ClFN6O3S.5Na/c1-26-13-19(23-25-26)27(16-8-10-31-11-9-16)32(29,30)24-21(28)22-20-17-6-2-4-14(17)12-15-5-3-7-18(15)20;1-5-15-10-16(9-14(2)19(15)21)23-20(28)24-31(29,30)27(18-11-22-26(4)12-18)13-17-7-6-8-25(17)3;1-5-15-10-16(9-14(2)19(15)21)23-20(28)24-31(29,30)27(18-11-22-26(4)13-18)17-7-6-8-25(3)12-17;1-26-23-19(22-25-26)27(15-8-10-31-11-9-15)32(29,30)24-20(28)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18;1-4-13-8-14(9-17(20)18(13)21)23-19(28)24-31(29,30)27(16-10-22-26(3)11-16)12-15-6-5-7-25(15)2;;;;;/h12-13,16H,2-11H2,1H3,(H2,22,24,28);9-12,17H,5-8,13H2,1-4H3,(H2,23,24,28);9-11,13,17H,5-8,12H2,1-4H3,(H2,23,24,28);12,15H,2-11H2,1H3,(H2,21,24,28);8-11,15H,4-7,12H2,1-3H3,(H2,23,24,28);;;;;/q;;;;;5*+1/p-5.

What are the key properties of pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate has a molecular weight of 2410.10 g/mol, XLogP of -9.33, 30 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N-(3-chloro-5-ethyl-4-fluorophenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(3-ethyl-4-fluoro-5-methylphenyl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyltriazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 167638278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).