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

C20H26N7NaO4S — CID 158292127

IUPACsodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide
SMILESCn1nnc(N(C2CCOCC2)S(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.[Na+]
InChIInChI=1S/C20H27N7O4S.Na/c1-26-23-19(22-25-26)27(15-8-10-31-11-9-15)32(29,30)24-20(28)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18;/h12,15H,2-11H2,1H3,(H2,21,24,28);/q;+1/p-1
InChIKeyYCPABVVSGKZJRU-UHFFFAOYSA-M
MW483.53 g/mol
LogP-0.97
Rot. Bonds5

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

sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide (PubChem CID 158292127) has the molecular formula C20H26N7NaO4S and a molecular weight of 483.53 g/mol. Its IUPAC name is sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide.

Molecular Properties

Compound Namesodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide
PubChem CID158292127
Molecular FormulaC20H26N7NaO4S
Molecular Weight483.53 g/mol
Exact Mass483.17
IUPAC Namesodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide
SMILESCn1nnc(N(C2CCOCC2)S(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.[Na+]
InChIInChI=1S/C20H27N7O4S.Na/c1-26-23-19(22-25-26)27(15-8-10-31-11-9-15)32(29,30)24-20(28)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18;/h12,15H,2-11H2,1H3,(H2,21,24,28);/q;+1/p-1
InChIKeyYCPABVVSGKZJRU-UHFFFAOYSA-M
XLogP-0.97
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155459327
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-[[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
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
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
CID 155225246
CID 155225246
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide
CID 155796753
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxolan-3-yl)azetidin-3-yl]sulfonylazanide
CID 155658590
CID 155225191
CID 155225191
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea
CID 155225109

Frequently Asked Questions

What is the IUPAC name of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide?
The IUPAC name of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide (CID 158292127) is sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide.
What is the SMILES notation for sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide?
The canonical SMILES for sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide is Cn1nnc(N(C2CCOCC2)S(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.[Na+].
What is the InChIKey of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide?
The InChIKey is YCPABVVSGKZJRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27N7O4S.Na/c1-26-23-19(22-25-26)27(15-8-10-31-11-9-15)32(29,30)24-20(28)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18;/h12,15H,2-11H2,1H3,(H2,21,24,28);/q;+1/p-1.
What are the key properties of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide?
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide has a molecular weight of 483.53 g/mol, XLogP of -0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide is sourced from PubChem (CID 158292127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).