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

C25H35N6NaO3S — CID 159327965

IUPACsodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide
SMILESCc1nn(C)c(C)c1N(C1CCN(C)CC1)S(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
InChIInChI=1S/C25H36N6O3S.Na/c1-16-24(17(2)30(4)27-16)31(20-11-13-29(3)14-12-20)35(33,34)28-25(32)26-23-21-9-5-7-18(21)15-19-8-6-10-22(19)23;/h15,20H,5-14H2,1-4H3,(H2,26,28,32);/q;+1/p-1
InChIKeyWLAQWKGBKPYGJR-UHFFFAOYSA-M
MW522.65 g/mol
LogP0.77
Rot. Bonds5

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

sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide (PubChem CID 159327965) has the molecular formula C25H35N6NaO3S and a molecular weight of 522.65 g/mol. Its IUPAC name is sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide.

Molecular Properties

Compound Namesodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide
PubChem CID159327965
Molecular FormulaC25H35N6NaO3S
Molecular Weight522.65 g/mol
Exact Mass522.24
IUPAC Namesodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide
SMILESCc1nn(C)c(C)c1N(C1CCN(C)CC1)S(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
InChIInChI=1S/C25H36N6O3S.Na/c1-16-24(17(2)30(4)27-16)31(20-11-13-29(3)14-12-20)35(33,34)28-25(32)26-23-21-9-5-7-18(21)15-19-8-6-10-22(19)23;/h15,20H,5-14H2,1-4H3,(H2,26,28,32);/q;+1/p-1
InChIKeyWLAQWKGBKPYGJR-UHFFFAOYSA-M
XLogP0.77
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide
CID 158292127
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
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
CID 155225081
CID 155225081
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155459327
CID 155225246
CID 155225246
CID 175947001
CID 175947001
potassium (1-acetylpiperidin-3-yl)sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
CID 155658593
sodium;[5-[1-(azetidin-1-yl)ethyl]-1-methylpyrazol-3-yl]sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide;1-[5-[1-(azetidin-1-yl)ethyl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 158124353

Frequently Asked Questions

What is the IUPAC name of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide?
The IUPAC name of 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) is sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide.
What is the SMILES notation for sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide?
The canonical SMILES for sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide is Cc1nn(C)c(C)c1N(C1CCN(C)CC1)S(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[Na+].
What is the InChIKey of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide?
The InChIKey is WLAQWKGBKPYGJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36N6O3S.Na/c1-16-24(17(2)30(4)27-16)31(20-11-13-29(3)14-12-20)35(33,34)28-25(32)26-23-21-9-5-7-18(21)15-19-8-6-10-22(19)23;/h15,20H,5-14H2,1-4H3,(H2,26,28,32);/q;+1/p-1.
What are the key properties of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide?
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide has a molecular weight of 522.65 g/mol, XLogP of 0.77, 5 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-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide is sourced from PubChem (CID 159327965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).