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

C24H33N6NaO3S — CID 159637738

IUPACsodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
SMILESCc1nn(C)cc1N(C1CCCN(C)C1)S(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
InChIInChI=1S/C24H34N6O3S.Na/c1-16-22(15-29(3)26-16)30(19-9-6-12-28(2)14-19)34(32,33)27-24(31)25-23-20-10-4-7-17(20)13-18-8-5-11-21(18)23;/h13,15,19H,4-12,14H2,1-3H3,(H2,25,27,31);/q;+1/p-1
InChIKeyJWZHYTKSGPCSES-UHFFFAOYSA-M
MW508.62 g/mol
LogP0.46
Rot. Bonds5

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

sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide (PubChem CID 159637738) has the molecular formula C24H33N6NaO3S and a molecular weight of 508.62 g/mol. Its IUPAC name is sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide.

Molecular Properties

Compound Namesodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
PubChem CID159637738
Molecular FormulaC24H33N6NaO3S
Molecular Weight508.62 g/mol
Exact Mass508.22
IUPAC Namesodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
SMILESCc1nn(C)cc1N(C1CCCN(C)C1)S(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
InChIInChI=1S/C24H34N6O3S.Na/c1-16-22(15-29(3)26-16)30(19-9-6-12-28(2)14-19)34(32,33)27-24(31)25-23-20-10-4-7-17(20)13-18-8-5-11-21(18)23;/h13,15,19H,4-12,14H2,1-3H3,(H2,25,27,31);/q;+1/p-1
InChIKeyJWZHYTKSGPCSES-UHFFFAOYSA-M
XLogP0.46
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide with MolForge

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Related Compounds

sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide
CID 159327965
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide
CID 158292127
1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155459331
sodium (3-chloro-5-propan-2-ylphenyl)carbamoyl-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]azanide
CID 158189065
potassium (1-acetylpiperidin-3-yl)sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
CID 155658593
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[[3-(methoxymethyl)-4-methyl-1,2-oxazol-5-yl]-(oxan-4-yl)sulfamoyl]azanide
CID 159586805
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
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(1-methylazetidin-3-yl)piperidin-4-yl]sulfonylazanide
CID 155658633
CID 155225081
CID 155225081
CID 155225246
CID 155225246
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide
CID 155660721
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155225247

Frequently Asked Questions

What is the IUPAC name of sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide?
The IUPAC name of sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide (CID 159637738) is sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide.
What is the SMILES notation for sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide?
The canonical SMILES for sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide is Cc1nn(C)cc1N(C1CCCN(C)C1)S(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[Na+].
What is the InChIKey of sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide?
The InChIKey is JWZHYTKSGPCSES-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N6O3S.Na/c1-16-22(15-29(3)26-16)30(19-9-6-12-28(2)14-19)34(32,33)27-24(31)25-23-20-10-4-7-17(20)13-18-8-5-11-21(18)23;/h13,15,19H,4-12,14H2,1-3H3,(H2,25,27,31);/q;+1/p-1.
What are the key properties of sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide?
sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide has a molecular weight of 508.62 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide is sourced from PubChem (CID 159637738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).