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

C122H165F3N29Na5O16S5 — CID 167535951

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

pentasodium;N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)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-methylpyrazol-4-yl)-(1-propan-2-ylpiperidin-4-yl)sulfamoyl]carbamimidate (PubChem CID 167535951) has the molecular formula C122H165F3N29Na5O16S5 and a molecular weight of 2626.13 g/mol. Its IUPAC name is pentasodium;N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)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-methylpyrazol-4-yl)-(1-propan-2-ylpiperidin-4-yl)sulfamoyl]carbamimidate.

Molecular Properties

• Compound Name: pentasodium;N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)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-methylpyrazol-4-yl)-(1-propan-2-ylpiperidin-4-yl)sulfamoyl]carbamimidate
• PubChem CID: 167535951
• Molecular Formula: C122H165F3N29Na5O16S5
• Molecular Weight: 2626.13 g/mol
• Exact Mass: 2624.10
• IUPAC Name: pentasodium;N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)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-methylpyrazol-4-yl)-(1-propan-2-ylpiperidin-4-yl)sulfamoyl]carbamimidate
• SMILES: CC(C)N1CCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CC1.CC(F)Cn1cc(N(C2CCN(C)CC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.CC(F)Cn1cc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.CC(F)n1cc(N(C2CCN(C)CC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.CCN1CCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C25H35FN6O3S.C25H36N6O3S.C24H33FN6O3S.C24H32FN5O4S.C24H34N6O3S.5Na/c1-17(26)15-31-16-21(14-27-31)32(20-9-11-30(2)12-10-20)36(34,35)29-25(33)28-24-22-7-3-5-18(22)13-19-6-4-8-23(19)24;1-17(2)30-12-10-20(11-13-30)31(21-15-26-29(3)16-21)35(33,34)28-25(32)27-24-22-8-4-6-18(22)14-19-7-5-9-23(19)24;1-16(25)30-15-20(14-26-30)31(19-9-11-29(2)12-10-19)35(33,34)28-24(32)27-23-21-7-3-5-17(21)13-18-6-4-8-22(18)23;1-16(25)14-29-15-20(13-26-29)30(19-8-10-34-11-9-19)35(32,33)28-24(31)27-23-21-6-2-4-17(21)12-18-5-3-7-22(18)23;1-3-29-12-10-19(11-13-29)30(20-15-25-28(2)16-20)34(32,33)27-24(31)26-23-21-8-4-6-17(21)14-18-7-5-9-22(18)23;;;;;/h13-14,16-17,20H,3-12,15H2,1-2H3,(H2,28,29,33);14-17,20H,4-13H2,1-3H3,(H2,27,28,32);13-16,19H,3-12H2,1-2H3,(H2,27,28,32);12-13,15-16,19H,2-11,14H2,1H3,(H2,27,28,31);14-16,19H,3-13H2,1-2H3,(H2,26,27,31);;;;;/q;;;;;5*+1/p-5
• InChIKey: KSPMBUNGKJZSJJ-UHFFFAOYSA-I
• XLogP: -4.28
• TPSA: 535.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2626.13
LogP ≤ 5	-4.28
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-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)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-methylpyrazol-4-yl)-(1-propan-2-ylpiperidin-4-yl)sulfamoyl]carbamimidate?

The IUPAC name of pentasodium;N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)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-methylpyrazol-4-yl)-(1-propan-2-ylpiperidin-4-yl)sulfamoyl]carbamimidate (CID 167535951) is pentasodium;N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)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-methylpyrazol-4-yl)-(1-propan-2-ylpiperidin-4-yl)sulfamoyl]carbamimidate.

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

The canonical SMILES for pentasodium;N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)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-methylpyrazol-4-yl)-(1-propan-2-ylpiperidin-4-yl)sulfamoyl]carbamimidate is CC(C)N1CCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CC1.CC(F)Cn1cc(N(C2CCN(C)CC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.CC(F)Cn1cc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.CC(F)n1cc(N(C2CCN(C)CC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.CCN1CCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CC1.[Na+].[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is KSPMBUNGKJZSJJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C25H35FN6O3S.C25H36N6O3S.C24H33FN6O3S.C24H32FN5O4S.C24H34N6O3S.5Na/c1-17(26)15-31-16-21(14-27-31)32(20-9-11-30(2)12-10-20)36(34,35)29-25(33)28-24-22-7-3-5-18(22)13-19-6-4-8-23(19)24;1-17(2)30-12-10-20(11-13-30)31(21-15-26-29(3)16-21)35(33,34)28-25(32)27-24-22-8-4-6-18(22)14-19-7-5-9-23(19)24;1-16(25)30-15-20(14-26-30)31(19-9-11-29(2)12-10-19)35(33,34)28-24(32)27-23-21-7-3-5-17(21)13-18-6-4-8-22(18)23;1-16(25)14-29-15-20(13-26-29)30(19-8-10-34-11-9-19)35(32,33)28-24(31)27-23-21-6-2-4-17(21)12-18-5-3-7-22(18)23;1-3-29-12-10-19(11-13-29)30(20-15-25-28(2)16-20)34(32,33)27-24(31)26-23-21-8-4-6-17(21)14-18-7-5-9-22(18)23;;;;;/h13-14,16-17,20H,3-12,15H2,1-2H3,(H2,28,29,33);14-17,20H,4-13H2,1-3H3,(H2,27,28,32);13-16,19H,3-12H2,1-2H3,(H2,27,28,32);12-13,15-16,19H,2-11,14H2,1H3,(H2,27,28,31);14-16,19H,3-13H2,1-2H3,(H2,26,27,31);;;;;/q;;;;;5*+1/p-5.

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

pentasodium;N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)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-methylpyrazol-4-yl)-(1-propan-2-ylpiperidin-4-yl)sulfamoyl]carbamimidate has a molecular weight of 2626.13 g/mol, XLogP of -4.28, 32 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(1-fluoroethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[[1-(2-fluoropropyl)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-methylpyrazol-4-yl)-(1-propan-2-ylpiperidin-4-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 167535951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).