sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride

C24H29N6NaO3S — CID 175103210

IUPACsodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride
SMILESCN1C=CC=C(N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C=C1.[H-].[Na+]
InChIInChI=1S/C24H28N6O3S.Na.H/c1-28-12-5-8-19(11-13-28)30(20-15-25-29(2)16-20)34(32,33)27-24(31)26-23-21-9-3-6-17(21)14-18-7-4-10-22(18)23;;/h5,8,11-16H,3-4,6-7,9-10H2,1-2H3,(H2,26,27,31);;/q;+1;-1
InChIKeySONQHBIUDBDZMG-UHFFFAOYSA-N
MW504.59 g/mol
LogP0.24
Rot. Bonds5

About sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride

sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride (PubChem CID 175103210) has the molecular formula C24H29N6NaO3S and a molecular weight of 504.59 g/mol. Its IUPAC name is sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride.

Molecular Properties

Compound Namesodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride
PubChem CID175103210
Molecular FormulaC24H29N6NaO3S
Molecular Weight504.59 g/mol
Exact Mass504.19
IUPAC Namesodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride
SMILESCN1C=CC=C(N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C=C1.[H-].[Na+]
InChIInChI=1S/C24H28N6O3S.Na.H/c1-28-12-5-8-19(11-13-28)30(20-15-25-29(2)16-20)34(32,33)27-24(31)26-23-21-9-3-6-17(21)14-18-7-4-10-22(18)23;;/h5,8,11-16H,3-4,6-7,9-10H2,1-2H3,(H2,26,27,31);;/q;+1;-1
InChIKeySONQHBIUDBDZMG-UHFFFAOYSA-N
XLogP0.24
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride?
The IUPAC name of sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride (CID 175103210) is sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride.
What is the SMILES notation for sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride?
The canonical SMILES for sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride is CN1C=CC=C(N(c2cnn(C)c2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C=C1.[H-].[Na+].
What is the InChIKey of sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride?
The InChIKey is SONQHBIUDBDZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S.Na.H/c1-28-12-5-8-19(11-13-28)30(20-15-25-29(2)16-20)34(32,33)27-24(31)26-23-21-9-3-6-17(21)14-18-7-4-10-22(18)23;;/h5,8,11-16H,3-4,6-7,9-10H2,1-2H3,(H2,26,27,31);;/q;+1;-1.
What are the key properties of sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride?
sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride has a molecular weight of 504.59 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride is sourced from PubChem (CID 175103210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).