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

C24H31N4NaO6S — CID 159586805

IUPACsodium 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
SMILESCOCc1noc(N(C2CCOCC2)S(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)c1C.[Na+]
InChIInChI=1S/C24H32N4O6S.Na/c1-15-21(14-32-2)26-34-23(15)28(18-9-11-33-12-10-18)35(30,31)27-24(29)25-22-19-7-3-5-16(19)13-17-6-4-8-20(17)22;/h13,18H,3-12,14H2,1-2H3,(H2,25,27,29);/q;+1/p-1
InChIKeyPUIDZTLCWPPQQX-UHFFFAOYSA-M
MW526.59 g/mol
LogP0.95
Rot. Bonds7

About 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

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 (PubChem CID 159586805) has the molecular formula C24H31N4NaO6S and a molecular weight of 526.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium 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
PubChem CID159586805
Molecular FormulaC24H31N4NaO6S
Molecular Weight526.59 g/mol
Exact Mass526.19
IUPAC Namesodium 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
SMILESCOCc1noc(N(C2CCOCC2)S(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)c1C.[Na+]
InChIInChI=1S/C24H32N4O6S.Na/c1-15-21(14-32-2)26-34-23(15)28(18-9-11-33-12-10-18)35(30,31)27-24(29)25-22-19-7-3-5-16(19)13-17-6-4-8-20(17)22;/h13,18H,3-12,14H2,1-2H3,(H2,25,27,29);/q;+1/p-1
InChIKeyPUIDZTLCWPPQQX-UHFFFAOYSA-M
XLogP0.95
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
N'-[(3-ethyl-4-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 155760729
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 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpiperidin-4-yl)-(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]azanide
CID 159327965
sodium [(1,3-dimethylpyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
CID 159637738
CID 155225191
CID 155225191
CID 155225081
CID 155225081
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide
CID 155796753
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
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155459327
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
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760615

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1noc(N(C2CCOCC2)S(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)c1C.[Na+].
What is the InChIKey of 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?
The InChIKey is PUIDZTLCWPPQQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32N4O6S.Na/c1-15-21(14-32-2)26-34-23(15)28(18-9-11-33-12-10-18)35(30,31)27-24(29)25-22-19-7-3-5-16(19)13-17-6-4-8-20(17)22;/h13,18H,3-12,14H2,1-2H3,(H2,25,27,29);/q;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 526.59 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159586805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).