pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate

C115H147F6N30Na5O15S5 — CID 167634147

About pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate

pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate (PubChem CID 167634147) has the molecular formula C115H147F6N30Na5O15S5 and a molecular weight of 2578.91 g/mol. Its IUPAC name is pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate.

Molecular Properties

• Compound Name: pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate
• PubChem CID: 167634147
• Molecular Formula: C115H147F6N30Na5O15S5
• Molecular Weight: 2578.91 g/mol
• Exact Mass: 2576.97
• IUPAC Name: pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate
• SMILES: CN1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.CN1CC2(CC(N(c3cnn(C)c3)S(=O)(=O)N=C([O-])Nc3c4c(cc5c3CCC5)CCC4)C2)C1.CN1CCC(CN(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.CN1CCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CC1C(F)(F)F.Cn1cc(N(C2CCN(CC(F)(F)F)C2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H31F3N6O3S.C24H32N6O3S.C23H29F3N6O3S.C23H32N6O3S.C21H28N6O3S.5Na/c1-31-10-9-17(12-21(31)24(25,26)27)33(18-13-28-32(2)14-18)37(35,36)30-23(34)29-22-19-7-3-5-15(19)11-16-6-4-8-20(16)22;1-28-14-24(15-28)10-18(11-24)30(19-12-25-29(2)13-19)34(32,33)27-23(31)26-22-20-7-3-5-16(20)9-17-6-4-8-21(17)22;1-30-12-18(11-27-30)32(17-8-9-31(13-17)14-23(24,25)26)36(34,35)29-22(33)28-21-19-6-2-4-15(19)10-16-5-3-7-20(16)21;1-27-10-9-16(13-27)14-29(19-12-24-28(2)15-19)33(31,32)26-23(30)25-22-20-7-3-5-17(20)11-18-6-4-8-21(18)22;1-25-11-17(12-25)27(16-10-22-26(2)13-16)31(29,30)24-21(28)23-20-18-7-3-5-14(18)9-15-6-4-8-19(15)20;;;;;/h11,13-14,17,21H,3-10,12H2,1-2H3,(H2,29,30,34);9,12-13,18H,3-8,10-11,14-15H2,1-2H3,(H2,26,27,31);10-12,17H,2-9,13-14H2,1H3,(H2,28,29,33);11-12,15-16H,3-10,13-14H2,1-2H3,(H2,25,26,30);9-10,13,17H,3-8,11-12H2,1-2H3,(H2,23,24,28);;;;;/q;;;;;5*+1/p-5
• InChIKey: FEBZHXSNNFSPKF-UHFFFAOYSA-I
• XLogP: -7.57
• TPSA: 529.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2578.91
LogP ≤ 5	-7.57
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate?

The IUPAC name of pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate (CID 167634147) is pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate.

What is the SMILES notation for pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate?

The canonical SMILES for pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate is CN1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.CN1CC2(CC(N(c3cnn(C)c3)S(=O)(=O)N=C([O-])Nc3c4c(cc5c3CCC5)CCC4)C2)C1.CN1CCC(CN(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.CN1CCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CC1C(F)(F)F.Cn1cc(N(C2CCN(CC(F)(F)F)C2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate?

The InChIKey is FEBZHXSNNFSPKF-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H31F3N6O3S.C24H32N6O3S.C23H29F3N6O3S.C23H32N6O3S.C21H28N6O3S.5Na/c1-31-10-9-17(12-21(31)24(25,26)27)33(18-13-28-32(2)14-18)37(35,36)30-23(34)29-22-19-7-3-5-15(19)11-16-6-4-8-20(16)22;1-28-14-24(15-28)10-18(11-24)30(19-12-25-29(2)13-19)34(32,33)27-23(31)26-22-20-7-3-5-16(20)9-17-6-4-8-21(17)22;1-30-12-18(11-27-30)32(17-8-9-31(13-17)14-23(24,25)26)36(34,35)29-22(33)28-21-19-6-2-4-15(19)10-16-5-3-7-20(16)21;1-27-10-9-16(13-27)14-29(19-12-24-28(2)15-19)33(31,32)26-23(30)25-22-20-7-3-5-17(20)11-18-6-4-8-21(18)22;1-25-11-17(12-25)27(16-10-22-26(2)13-16)31(29,30)24-21(28)23-20-18-7-3-5-14(18)9-15-6-4-8-19(15)20;;;;;/h11,13-14,17,21H,3-10,12H2,1-2H3,(H2,29,30,34);9,12-13,18H,3-8,10-11,14-15H2,1-2H3,(H2,26,27,31);10-12,17H,2-9,13-14H2,1H3,(H2,28,29,33);11-12,15-16H,3-10,13-14H2,1-2H3,(H2,25,26,30);9-10,13,17H,3-8,11-12H2,1-2H3,(H2,23,24,28);;;;;/q;;;;;5*+1/p-5.

What are the key properties of pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate?

pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate has a molecular weight of 2578.91 g/mol, XLogP of -7.57, 27 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylazetidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfamoyl]carbamimidate is sourced from PubChem (CID 167634147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).