pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate

C114H144N27Na5O20S5 — CID 167568848

About pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate

pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (PubChem CID 167568848) has the molecular formula C114H144N27Na5O20S5 and a molecular weight of 2487.86 g/mol. Its IUPAC name is pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.

Molecular Properties

• Compound Name: pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
• PubChem CID: 167568848
• Molecular Formula: C114H144N27Na5O20S5
• Molecular Weight: 2487.86 g/mol
• Exact Mass: 2485.92
• IUPAC Name: pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
• SMILES: CN1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CC1=O.CN1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CCC1=O.C[C@@H]1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CCO1.C[C@H]1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CCO1.Cc1ncc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C23H30N6O4S.2C23H31N5O4S.C23H29N5O4S.C22H28N6O4S.5Na/c1-27-13-17(9-10-21(27)30)29(18-12-24-28(2)14-18)34(32,33)26-23(31)25-22-19-7-3-5-15(19)11-16-6-4-8-20(16)22;2*1-15-11-18(9-10-32-15)28(19-13-24-27(2)14-19)33(30,31)26-23(29)25-22-20-7-3-5-16(20)12-17-6-4-8-21(17)22;1-15-24-13-19(14-25-15)28(18-8-10-32-11-9-18)33(30,31)27-23(29)26-22-20-6-2-4-16(20)12-17-5-3-7-21(17)22;1-26-12-16(10-20(26)29)28(17-11-23-27(2)13-17)33(31,32)25-22(30)24-21-18-7-3-5-14(18)9-15-6-4-8-19(15)21;;;;;/h11-12,14,17H,3-10,13H2,1-2H3,(H2,25,26,31);2*12-15,18H,3-11H2,1-2H3,(H2,25,26,29);12-14,18H,2-11H2,1H3,(H2,26,27,29);9,11,13,16H,3-8,10,12H2,1-2H3,(H2,24,25,30);;;;;/q;;;;;5*+1/p-5/t;2*15-,18?;;;;;;;/m.10......./s1
• InChIKey: WXAZRSFPWJFWAX-NOMLKBEFSA-I
• XLogP: -8.06
• TPSA: 589.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2487.86
LogP ≤ 5	-8.06
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

The IUPAC name of pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (CID 167568848) is pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.

What is the SMILES notation for pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

The canonical SMILES for pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is CN1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CC1=O.CN1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CCC1=O.C[C@@H]1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CCO1.C[C@H]1CC(N(c2cnn(C)c2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)CCO1.Cc1ncc(N(C2CCOCC2)S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

The InChIKey is WXAZRSFPWJFWAX-NOMLKBEFSA-I. The full InChI is InChI=1S/C23H30N6O4S.2C23H31N5O4S.C23H29N5O4S.C22H28N6O4S.5Na/c1-27-13-17(9-10-21(27)30)29(18-12-24-28(2)14-18)34(32,33)26-23(31)25-22-19-7-3-5-15(19)11-16-6-4-8-20(16)22;2*1-15-11-18(9-10-32-15)28(19-13-24-27(2)14-19)33(30,31)26-23(29)25-22-20-7-3-5-16(20)12-17-6-4-8-21(17)22;1-15-24-13-19(14-25-15)28(18-8-10-32-11-9-18)33(30,31)27-23(29)26-22-20-6-2-4-16(20)12-17-5-3-7-21(17)22;1-26-12-16(10-20(26)29)28(17-11-23-27(2)13-17)33(31,32)25-22(30)24-21-18-7-3-5-14(18)9-15-6-4-8-19(15)21;;;;;/h11-12,14,17H,3-10,13H2,1-2H3,(H2,25,26,31);2*12-15,18H,3-11H2,1-2H3,(H2,25,26,29);12-14,18H,2-11H2,1H3,(H2,26,27,29);9,11,13,16H,3-8,10,12H2,1-2H3,(H2,24,25,30);;;;;/q;;;;;5*+1/p-5/t;2*15-,18?;;;;;;;/m.10......./s1.

What are the key properties of pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?

pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate has a molecular weight of 2487.86 g/mol, XLogP of -8.06, 25 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2S)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[(2R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-6-oxopiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-5-oxopyrrolidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methylpyrimidin-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 167568848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).