pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate

C108H149F3N27Na5O18S5 — CID 167635226

About pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate

pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate (PubChem CID 167635226) has the molecular formula C108H149F3N27Na5O18S5 and a molecular weight of 2445.83 g/mol. Its IUPAC name is pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate.

Molecular Properties

• Compound Name: pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate
• PubChem CID: 167635226
• Molecular Formula: C108H149F3N27Na5O18S5
• Molecular Weight: 2445.83 g/mol
• Exact Mass: 2443.96
• IUPAC Name: pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate
• SMILES: CC1CCCC(C)(C)C1/N=C(\[O-])NS(=O)(=O)N(c1cnn(C)c1)C1CCOCC1.CCc1cc2c(c(NC([O-])=NS(=O)(=O)N(c3cnn(C)c3)C3CCOCC3)c1)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.Cn1cc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2cc(C(F)(F)F)cc3c2CCC3)cn1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C24H34N6O3S.C21H29N5O4S.C20H24F3N5O4S.C19H33N5O4S.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;1-3-15-11-16-5-4-6-19(16)20(12-15)23-21(27)24-31(28,29)26(17-7-9-30-10-8-17)18-13-22-25(2)14-18;1-27-12-16(11-24-27)28(15-5-7-32-8-6-15)33(30,31)26-19(29)25-18-10-14(20(21,22)23)9-13-3-2-4-17(13)18;1-14-6-5-9-19(2,3)17(14)21-18(25)22-29(26,27)24(15-7-10-28-11-8-15)16-12-20-23(4)13-16;;;;;/h2*11-12,14,16,19H,4-10,13,15H2,1-3H3,(H2,26,27,31);11-14,17H,3-10H2,1-2H3,(H2,23,24,27);9-12,15H,2-8H2,1H3,(H2,25,26,29);12-15,17H,5-11H2,1-4H3,(H2,21,22,25);;;;;/q;;;;;5*+1/p-5/t2*16-,19+;;;;;;;;/m10......../s1
• InChIKey: UAZPDDCZFOZERL-GPYSBVKCSA-I
• XLogP: -7.06
• TPSA: 547.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2445.83
LogP ≤ 5	-7.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

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'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate?

The IUPAC name of pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate (CID 167635226) is pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate.

What is the SMILES notation for pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate?

The canonical SMILES for pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate is CC1CCCC(C)(C)C1/N=C(\[O-])NS(=O)(=O)N(c1cnn(C)c1)C1CCOCC1.CCc1cc2c(c(NC([O-])=NS(=O)(=O)N(c3cnn(C)c3)C3CCOCC3)c1)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.Cn1cc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2cc(C(F)(F)F)cc3c2CCC3)cn1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate?

The InChIKey is UAZPDDCZFOZERL-GPYSBVKCSA-I. The full InChI is InChI=1S/2C24H34N6O3S.C21H29N5O4S.C20H24F3N5O4S.C19H33N5O4S.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;1-3-15-11-16-5-4-6-19(16)20(12-15)23-21(27)24-31(28,29)26(17-7-9-30-10-8-17)18-13-22-25(2)14-18;1-27-12-16(11-24-27)28(15-5-7-32-8-6-15)33(30,31)26-19(29)25-18-10-14(20(21,22)23)9-13-3-2-4-17(13)18;1-14-6-5-9-19(2,3)17(14)21-18(25)22-29(26,27)24(15-7-10-28-11-8-15)16-12-20-23(4)13-16;;;;;/h2*11-12,14,16,19H,4-10,13,15H2,1-3H3,(H2,26,27,31);11-14,17H,3-10H2,1-2H3,(H2,23,24,27);9-12,15H,2-8H2,1H3,(H2,25,26,29);12-15,17H,5-11H2,1-4H3,(H2,21,22,25);;;;;/q;;;;;5*+1/p-5/t2*16-,19+;;;;;;;;/m10......../s1.

What are the key properties of pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate?

pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate has a molecular weight of 2445.83 g/mol, XLogP of -7.06, 28 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N'-[[(2R,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'-[[(2S,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-(6-ethyl-2,3-dihydro-1H-inden-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl]carbamimidate;N-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]-N'-(2,2,6-trimethylcyclohexyl)carbamimidate is sourced from PubChem (CID 167635226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).