sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide

C23H27F3N5NaO4S — CID 157282443

About sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide

sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide (PubChem CID 157282443) has the molecular formula C23H27F3N5NaO4S and a molecular weight of 549.55 g/mol. Its IUPAC name is sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide.

Molecular Properties

• Compound Name: sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide
• PubChem CID: 157282443
• Molecular Formula: C23H27F3N5NaO4S
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.16
• IUPAC Name: sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide
• SMILES: O=C([N-]S(=O)(=O)N(c1cnn(CC(F)(F)F)c1)C1CCOCC1)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
• InChI: InChI=1S/C23H28F3N5O4S.Na/c24-23(25,26)14-30-13-18(12-27-30)31(17-7-9-35-10-8-17)36(33,34)29-22(32)28-21-19-5-1-3-15(19)11-16-4-2-6-20(16)21;/h11-13,17H,1-10,14H2,(H2,28,29,32);/q;+1/p-1
• InChIKey: GOTMEMQAVGKIPJ-UHFFFAOYSA-M
• XLogP: 1.26
• TPSA: 107.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide?

The IUPAC name of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide (CID 157282443) is sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide.

What is the SMILES notation for sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide?

The canonical SMILES for sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide is O=C([N-]S(=O)(=O)N(c1cnn(CC(F)(F)F)c1)C1CCOCC1)Nc1c2c(cc3c1CCC3)CCC2.[Na+].

What is the InChIKey of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide?

The InChIKey is GOTMEMQAVGKIPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28F3N5O4S.Na/c24-23(25,26)14-30-13-18(12-27-30)31(17-7-9-35-10-8-17)36(33,34)29-22(32)28-21-19-5-1-3-15(19)11-16-4-2-6-20(16)21;/h11-13,17H,1-10,14H2,(H2,28,29,32);/q;+1/p-1.

What are the key properties of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide?

sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide has a molecular weight of 549.55 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide is sourced from PubChem (CID 157282443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).