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

C21H25N4NaO4S — CID 155796753

IUPACsodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide
SMILESO=C([N-]S(=O)(=O)c1ccn(C2CCOCC2)n1)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
InChIInChI=1S/C21H26N4O4S.Na/c26-21(22-20-17-5-1-3-14(17)13-15-4-2-6-18(15)20)24-30(27,28)19-7-10-25(23-19)16-8-11-29-12-9-16;/h7,10,13,16H,1-6,8-9,11-12H2,(H2,22,24,26);/q;+1/p-1
InChIKeyBQXNPFDKDHUSBV-UHFFFAOYSA-M
MW452.51 g/mol
LogP0.51
Rot. Bonds4

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

sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide (PubChem CID 155796753) has the molecular formula C21H25N4NaO4S and a molecular weight of 452.51 g/mol. Its IUPAC name is sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide.

Molecular Properties

Compound Namesodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide
PubChem CID155796753
Molecular FormulaC21H25N4NaO4S
Molecular Weight452.51 g/mol
Exact Mass452.15
IUPAC Namesodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide
SMILESO=C([N-]S(=O)(=O)c1ccn(C2CCOCC2)n1)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
InChIInChI=1S/C21H26N4O4S.Na/c26-21(22-20-17-5-1-3-14(17)13-15-4-2-6-18(15)20)24-30(27,28)19-7-10-25(23-19)16-8-11-29-12-9-16;/h7,10,13,16H,1-6,8-9,11-12H2,(H2,22,24,26);/q;+1/p-1
InChIKeyBQXNPFDKDHUSBV-UHFFFAOYSA-M
XLogP0.51
TPSA104.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-yl)pyrazol-3-yl]sulfonylurea
CID 142588060
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxycyclobutyl)pyrazol-3-yl]sulfonylurea
CID 142588049
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxolan-3-yl)azetidin-3-yl]sulfonylazanide
CID 155658590
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide
CID 158292127
sodium [7-cyclopropyl-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl-(1-cyclopropylpyrazol-3-yl)sulfonylazanide
CID 155660678
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
CID 155225081
CID 155225081
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-cyclopropylpyrrolidin-3-yl)sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
CID 155658630
N-[[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-hydroxymethyl]-1-(oxolan-3-yl)pyrazole-3-sulfonamide
CID 142588016
potassium (1-acetylpiperidin-3-yl)sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
CID 155658593

Frequently Asked Questions

What is the IUPAC name of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide?
The IUPAC name of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide (CID 155796753) is sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide.
What is the SMILES notation for sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide?
The canonical SMILES for sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide is O=C([N-]S(=O)(=O)c1ccn(C2CCOCC2)n1)Nc1c2c(cc3c1CCC3)CCC2.[Na+].
What is the InChIKey of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide?
The InChIKey is BQXNPFDKDHUSBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N4O4S.Na/c26-21(22-20-17-5-1-3-14(17)13-15-4-2-6-18(15)20)24-30(27,28)19-7-10-25(23-19)16-8-11-29-12-9-16;/h7,10,13,16H,1-6,8-9,11-12H2,(H2,22,24,26);/q;+1/p-1.
What are the key properties of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide?
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide has a molecular weight of 452.51 g/mol, XLogP of 0.51, 4 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-(oxan-4-yl)pyrazol-3-yl]sulfonylazanide is sourced from PubChem (CID 155796753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).