pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate

C107H141Cl2F3N27Na5O18S5 — CID 167533583

About pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate

pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate (PubChem CID 167533583) has the molecular formula C107H141Cl2F3N27Na5O18S5 and a molecular weight of 2496.66 g/mol. Its IUPAC name is pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate.

Molecular Properties

• Compound Name: pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate
• PubChem CID: 167533583
• Molecular Formula: C107H141Cl2F3N27Na5O18S5
• Molecular Weight: 2496.66 g/mol
• Exact Mass: 2493.84
• IUPAC Name: pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate
• SMILES: CC(C)Cc1cc(Cl)cc(NC([O-])=NS(=O)(=O)N(c2cnn(C)c2)C2CCOCC2)c1.CC(C)c1cc(Cl)cc(NC([O-])=NS(=O)(=O)N(c2cnn(C)c2)C2CCCN(C)C2)c1.CCc1cc(NC([O-])=NS(=O)(=O)N(c2cnn(C)c2)C2CCCN(C)C2)cc(C(F)(F)F)c1.Cc1ncc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)c(C)n1.Cc1nn(C)cc1N(C1CCOCC1)S(=O)(=O)N=C([O-])Nc1c2c(cc3c1CCC3)CCC2.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H31N5O4S.C23H31N5O4S.C20H29ClN6O3S.C20H28ClN5O4S.C20H27F3N6O3S.5Na/c1-15-22(14-25-16(2)26-15)29(19-9-11-33-12-10-19)34(31,32)28-24(30)27-23-20-7-3-5-17(20)13-18-6-4-8-21(18)23;1-15-21(14-27(2)25-15)28(18-9-11-32-12-10-18)33(30,31)26-23(29)24-22-19-7-3-5-16(19)13-17-6-4-8-20(17)22;1-14(2)15-8-16(21)10-17(9-15)23-20(28)24-31(29,30)27(19-11-22-26(4)13-19)18-6-5-7-25(3)12-18;1-14(2)8-15-9-16(21)11-17(10-15)23-20(27)24-31(28,29)26(18-4-6-30-7-5-18)19-12-22-25(3)13-19;1-4-14-8-15(20(21,22)23)10-16(9-14)25-19(30)26-33(31,32)29(18-11-24-28(3)13-18)17-6-5-7-27(2)12-17;;;;;/h13-14,19H,3-12H2,1-2H3,(H2,27,28,30);13-14,18H,3-12H2,1-2H3,(H2,24,26,29);8-11,13-14,18H,5-7,12H2,1-4H3,(H2,23,24,28);9-14,18H,4-8H2,1-3H3,(H2,23,24,27);8-11,13,17H,4-7,12H2,1-3H3,(H2,25,26,30);;;;;/q;;;;;5*+1/p-5
• InChIKey: QSAOHWBCYGFYKT-UHFFFAOYSA-I
• XLogP: -4.61
• TPSA: 555.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2496.66
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

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-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate?

The IUPAC name of pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate (CID 167533583) is pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate.

What is the SMILES notation for pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate?

The canonical SMILES for pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate is CC(C)Cc1cc(Cl)cc(NC([O-])=NS(=O)(=O)N(c2cnn(C)c2)C2CCOCC2)c1.CC(C)c1cc(Cl)cc(NC([O-])=NS(=O)(=O)N(c2cnn(C)c2)C2CCCN(C)C2)c1.CCc1cc(NC([O-])=NS(=O)(=O)N(c2cnn(C)c2)C2CCCN(C)C2)cc(C(F)(F)F)c1.Cc1ncc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)c(C)n1.Cc1nn(C)cc1N(C1CCOCC1)S(=O)(=O)N=C([O-])Nc1c2c(cc3c1CCC3)CCC2.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate?

The InChIKey is QSAOHWBCYGFYKT-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H31N5O4S.C23H31N5O4S.C20H29ClN6O3S.C20H28ClN5O4S.C20H27F3N6O3S.5Na/c1-15-22(14-25-16(2)26-15)29(19-9-11-33-12-10-19)34(31,32)28-24(30)27-23-20-7-3-5-17(20)13-18-6-4-8-21(18)23;1-15-21(14-27(2)25-15)28(18-9-11-32-12-10-18)33(30,31)26-23(29)24-22-19-7-3-5-16(19)13-17-6-4-8-20(17)22;1-14(2)15-8-16(21)10-17(9-15)23-20(28)24-31(29,30)27(19-11-22-26(4)13-19)18-6-5-7-25(3)12-18;1-14(2)8-15-9-16(21)11-17(10-15)23-20(27)24-31(28,29)26(18-4-6-30-7-5-18)19-12-22-25(3)13-19;1-4-14-8-15(20(21,22)23)10-16(9-14)25-19(30)26-33(31,32)29(18-11-24-28(3)13-18)17-6-5-7-27(2)12-17;;;;;/h13-14,19H,3-12H2,1-2H3,(H2,27,28,30);13-14,18H,3-12H2,1-2H3,(H2,24,26,29);8-11,13-14,18H,5-7,12H2,1-4H3,(H2,23,24,28);9-14,18H,4-8H2,1-3H3,(H2,23,24,27);8-11,13,17H,4-7,12H2,1-3H3,(H2,25,26,30);;;;;/q;;;;;5*+1/p-5.

What are the key properties of pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate?

pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate has a molecular weight of 2496.66 g/mol, XLogP of -4.61, 29 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N-[3-chloro-5-(2-methylpropyl)phenyl]-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[(1,3-dimethylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(2,4-dimethylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-[3-ethyl-5-(trifluoromethyl)phenyl]-N'-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 167533583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).