pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate

C112H145FN27Na5O18S5 — CID 167541531

About pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate

pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate (PubChem CID 167541531) has the molecular formula C112H145FN27Na5O18S5 and a molecular weight of 2451.85 g/mol. Its IUPAC name is pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate.

Molecular Properties

• Compound Name: pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate
• PubChem CID: 167541531
• Molecular Formula: C112H145FN27Na5O18S5
• Molecular Weight: 2451.85 g/mol
• Exact Mass: 2449.93
• IUPAC Name: pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate
• SMILES: CC(F)n1cc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.CN1CCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.CN1CCCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.Cn1cc(N(C2CCCOC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.Cn1cnc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)c1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C23H30FN5O4S.C23H32N6O3S.C22H30N6O3S.2C22H29N5O4S.5Na/c1-15(24)28-14-19(13-25-28)29(18-8-10-33-11-9-18)34(31,32)27-23(30)26-22-20-6-2-4-16(20)12-17-5-3-7-21(17)22;1-27-11-5-8-18(14-27)29(19-13-24-28(2)15-19)33(31,32)26-23(30)25-22-20-9-3-6-16(20)12-17-7-4-10-21(17)22;1-26-10-9-17(13-26)28(18-12-23-27(2)14-18)32(30,31)25-22(29)24-21-19-7-3-5-15(19)11-16-6-4-8-20(16)21;1-26-13-18(12-23-26)27(17-7-4-10-31-14-17)32(29,30)25-22(28)24-21-19-8-2-5-15(19)11-16-6-3-9-20(16)21;1-26-13-20(23-14-26)27(17-8-10-31-11-9-17)32(29,30)25-22(28)24-21-18-6-2-4-15(18)12-16-5-3-7-19(16)21;;;;;/h12-15,18H,2-11H2,1H3,(H2,26,27,30);12-13,15,18H,3-11,14H2,1-2H3,(H2,25,26,30);11-12,14,17H,3-10,13H2,1-2H3,(H2,24,25,29);11-13,17H,2-10,14H2,1H3,(H2,24,25,28);12-14,17H,2-11H2,1H3,(H2,24,25,28);;;;;/q;;;;;5*+1/p-5
• InChIKey: YODADBBASKLSOQ-UHFFFAOYSA-I
• XLogP: -7.31
• TPSA: 547.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2451.85
LogP ≤ 5	-7.31
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-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate?

The IUPAC name of pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate (CID 167541531) is pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate.

What is the SMILES notation for pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate?

The canonical SMILES for pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate is CC(F)n1cc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.CN1CCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.CN1CCCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.Cn1cc(N(C2CCCOC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.Cn1cnc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)c1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate?

The InChIKey is YODADBBASKLSOQ-UHFFFAOYSA-I. The full InChI is InChI=1S/C23H30FN5O4S.C23H32N6O3S.C22H30N6O3S.2C22H29N5O4S.5Na/c1-15(24)28-14-19(13-25-28)29(18-8-10-33-11-9-18)34(31,32)27-23(30)26-22-20-6-2-4-16(20)12-17-5-3-7-21(17)22;1-27-11-5-8-18(14-27)29(19-13-24-28(2)15-19)33(31,32)26-23(30)25-22-20-9-3-6-16(20)12-17-7-4-10-21(17)22;1-26-10-9-17(13-26)28(18-12-23-27(2)14-18)32(30,31)25-22(29)24-21-19-7-3-5-15(19)11-16-6-4-8-20(16)21;1-26-13-18(12-23-26)27(17-7-4-10-31-14-17)32(29,30)25-22(28)24-21-19-8-2-5-15(19)11-16-6-3-9-20(16)21;1-26-13-20(23-14-26)27(17-8-10-31-11-9-17)32(29,30)25-22(28)24-21-18-6-2-4-15(18)12-16-5-3-7-19(16)21;;;;;/h12-15,18H,2-11H2,1H3,(H2,26,27,30);12-13,15,18H,3-11,14H2,1-2H3,(H2,25,26,30);11-12,14,17H,3-10,13H2,1-2H3,(H2,24,25,29);11-13,17H,2-10,14H2,1H3,(H2,24,25,28);12-14,17H,2-11H2,1H3,(H2,24,25,28);;;;;/q;;;;;5*+1/p-5.

What are the key properties of pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate?

pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate has a molecular weight of 2451.85 g/mol, XLogP of -7.31, 26 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(oxan-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'-[(1-methylimidazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-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)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxan-3-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 167541531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).