pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate

C113H158N27Na5O18S6 — CID 167698244

About pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate

pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (PubChem CID 167698244) has the molecular formula C113H158N27Na5O18S6 and a molecular weight of 2490.03 g/mol. Its IUPAC name is pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.

Molecular Properties

• Compound Name: pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
• PubChem CID: 167698244
• Molecular Formula: C113H158N27Na5O18S6
• Molecular Weight: 2490.03 g/mol
• Exact Mass: 2488.01
• IUPAC Name: pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
• SMILES: CC1CCCC(C)C1/N=C(\[O-])NS(=O)(=O)N(c1cnn(C(C)C)c1)C1CCOCC1.CN1CCOCC1CN(c1cnn(C)c1)S(=O)(=O)N=C([O-])Nc1c2c(cc3c1CCC3)CCC2.C[C@@H]1C[C@H](CN(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)N(C)C1.C[C@H]1C[C@@H](CN(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)N(C)C1.Cc1ncc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)s1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C24H34N6O3S.C23H32N6O4S.C22H28N4O4S2.C20H35N5O4S.5Na/c2*1-16-10-19(28(2)13-16)15-30(20-12-25-29(3)14-20)34(32,33)27-24(31)26-23-21-8-4-6-17(21)11-18-7-5-9-22(18)23;1-27-9-10-33-15-19(27)14-29(18-12-24-28(2)13-18)34(31,32)26-23(30)25-22-20-7-3-5-16(20)11-17-6-4-8-21(17)22;1-14-23-13-20(31-14)26(17-8-10-30-11-9-17)32(28,29)25-22(27)24-21-18-6-2-4-15(18)12-16-5-3-7-19(16)21;1-14(2)24-13-18(12-21-24)25(17-8-10-29-11-9-17)30(27,28)23-20(26)22-19-15(3)6-5-7-16(19)4;;;;;/h2*11-12,14,16,19H,4-10,13,15H2,1-3H3,(H2,26,27,31);11-13,19H,3-10,14-15H2,1-2H3,(H2,25,26,30);12-13,17H,2-11H2,1H3,(H2,24,25,27);12-17,19H,5-11H2,1-4H3,(H2,22,23,26);;;;;/q;;;;;5*+1/p-5/t2*16-,19-;;;;;;;;/m10......../s1
• InChIKey: JBJXCQQICZSPHB-KGJVRKOJSA-I
• XLogP: -6.83
• TPSA: 545.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2490.03
LogP ≤ 5	-6.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

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'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

The IUPAC name of pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (CID 167698244) is pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.

What is the SMILES notation for pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

The canonical SMILES for pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is CC1CCCC(C)C1/N=C(\[O-])NS(=O)(=O)N(c1cnn(C(C)C)c1)C1CCOCC1.CN1CCOCC1CN(c1cnn(C)c1)S(=O)(=O)N=C([O-])Nc1c2c(cc3c1CCC3)CCC2.C[C@@H]1C[C@H](CN(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)N(C)C1.C[C@H]1C[C@@H](CN(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)N(C)C1.Cc1ncc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)s1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

The InChIKey is JBJXCQQICZSPHB-KGJVRKOJSA-I. The full InChI is InChI=1S/2C24H34N6O3S.C23H32N6O4S.C22H28N4O4S2.C20H35N5O4S.5Na/c2*1-16-10-19(28(2)13-16)15-30(20-12-25-29(3)14-20)34(32,33)27-24(31)26-23-21-8-4-6-17(21)11-18-7-5-9-22(18)23;1-27-9-10-33-15-19(27)14-29(18-12-24-28(2)13-18)34(31,32)26-23(30)25-22-20-7-3-5-16(20)11-17-6-4-8-21(17)22;1-14-23-13-20(31-14)26(17-8-10-30-11-9-17)32(28,29)25-22(27)24-21-18-6-2-4-15(18)12-16-5-3-7-19(16)21;1-14(2)24-13-18(12-21-24)25(17-8-10-29-11-9-17)30(27,28)23-20(26)22-19-15(3)6-5-7-16(19)4;;;;;/h2*11-12,14,16,19H,4-10,13,15H2,1-3H3,(H2,26,27,31);11-13,19H,3-10,14-15H2,1-2H3,(H2,25,26,30);12-13,17H,2-11H2,1H3,(H2,24,25,27);12-17,19H,5-11H2,1-4H3,(H2,22,23,26);;;;;/q;;;;;5*+1/p-5/t2*16-,19-;;;;;;;;/m10......../s1.

What are the key properties of pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate has a molecular weight of 2490.03 g/mol, XLogP of -6.83, 29 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N'-(2,6-dimethylcyclohexyl)-N-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate;N'-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylmorpholin-3-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-thiazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 167698244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).