pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate

C116H151F3N29Na5O16S5 — CID 167571713

About pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate

pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate (PubChem CID 167571713) has the molecular formula C116H151F3N29Na5O16S5 and a molecular weight of 2539.95 g/mol. Its IUPAC name is pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate.

Molecular Properties

• Compound Name: pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate
• PubChem CID: 167571713
• Molecular Formula: C116H151F3N29Na5O16S5
• Molecular Weight: 2539.95 g/mol
• Exact Mass: 2537.99
• IUPAC Name: pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate
• SMILES: CC(C)N1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.CCN1CCCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.Cn1cc(N(C2CC3(COC3)C2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.Cn1cc(N(C2CCN(CC(F)(F)F)CC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.Cn1cc(N(CCN2CCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H31F3N6O3S.C24H34N6O3S.C23H32N6O3S.C23H29N5O4S.C22H30N6O3S.5Na/c1-31-14-19(13-28-31)33(18-8-10-32(11-9-18)15-24(25,26)27)37(35,36)30-23(34)29-22-20-6-2-4-16(20)12-17-5-3-7-21(17)22;1-3-29-12-6-9-19(16-29)30(20-14-25-28(2)15-20)34(32,33)27-24(31)26-23-21-10-4-7-17(21)13-18-8-5-11-22(18)23;1-15(2)28-13-19(14-28)29(18-11-24-27(3)12-18)33(31,32)26-23(30)25-22-20-8-4-6-16(20)10-17-7-5-9-21(17)22;1-27-12-18(11-24-27)28(17-9-23(10-17)13-32-14-23)33(30,31)26-22(29)25-21-19-6-2-4-15(19)8-16-5-3-7-20(16)21;1-26-15-18(14-23-26)28(12-11-27-9-4-10-27)32(30,31)25-22(29)24-21-19-7-2-5-16(19)13-17-6-3-8-20(17)21;;;;;/h12-14,18H,2-11,15H2,1H3,(H2,29,30,34);13-15,19H,3-12,16H2,1-2H3,(H2,26,27,31);10-12,15,19H,4-9,13-14H2,1-3H3,(H2,25,26,30);8,11-12,17H,2-7,9-10,13-14H2,1H3,(H2,25,26,29);13-15H,2-12H2,1H3,(H2,24,25,29);;;;;/q;;;;;5*+1/p-5
• InChIKey: PHCWLBVCWFTZOX-UHFFFAOYSA-I
• XLogP: -7.11
• TPSA: 535.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2539.95
LogP ≤ 5	-7.11
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'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate?

The IUPAC name of pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate (CID 167571713) is pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate.

What is the SMILES notation for pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate?

The canonical SMILES for pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate is CC(C)N1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.CCN1CCCC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)C1.Cn1cc(N(C2CC3(COC3)C2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.Cn1cc(N(C2CCN(CC(F)(F)F)CC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.Cn1cc(N(CCN2CCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate?

The InChIKey is PHCWLBVCWFTZOX-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H31F3N6O3S.C24H34N6O3S.C23H32N6O3S.C23H29N5O4S.C22H30N6O3S.5Na/c1-31-14-19(13-28-31)33(18-8-10-32(11-9-18)15-24(25,26)27)37(35,36)30-23(34)29-22-20-6-2-4-16(20)12-17-5-3-7-21(17)22;1-3-29-12-6-9-19(16-29)30(20-14-25-28(2)15-20)34(32,33)27-24(31)26-23-21-10-4-7-17(21)13-18-8-5-11-22(18)23;1-15(2)28-13-19(14-28)29(18-11-24-27(3)12-18)33(31,32)26-23(30)25-22-20-8-4-6-16(20)10-17-7-5-9-21(17)22;1-27-12-18(11-24-27)28(17-9-23(10-17)13-32-14-23)33(30,31)26-22(29)25-21-19-6-2-4-15(19)8-16-5-3-7-20(16)21;1-26-15-18(14-23-26)28(12-11-27-9-4-10-27)32(30,31)25-22(29)24-21-19-7-2-5-16(19)13-17-6-3-8-20(17)21;;;;;/h12-14,18H,2-11,15H2,1H3,(H2,29,30,34);13-15,19H,3-12,16H2,1-2H3,(H2,26,27,31);10-12,15,19H,4-9,13-14H2,1-3H3,(H2,25,26,30);8,11-12,17H,2-7,9-10,13-14H2,1H3,(H2,25,26,29);13-15H,2-12H2,1H3,(H2,24,25,29);;;;;/q;;;;;5*+1/p-5.

What are the key properties of pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate?

pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate has a molecular weight of 2539.95 g/mol, XLogP of -7.11, 30 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N'-[2-(azetidin-1-yl)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate;N'-[(1-ethylpiperidin-3-yl)-(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'-[(1-methylpyrazol-4-yl)-(2-oxaspiro[3.3]heptan-6-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(1-propan-2-ylazetidin-3-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)piperidin-4-yl]sulfamoyl]carbamimidate is sourced from PubChem (CID 167571713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).