4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile

C22H21N5O5S — CID 22235720

IUPAC4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(OCCN2C3CCC2CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3)c(C#N)c1
InChIInChI=1S/C22H21N5O5S/c23-12-16-1-8-22(17(11-16)13-24)32-10-9-26-19-2-3-20(26)15-25(14-19)33(30,31)21-6-4-18(5-7-21)27(28)29/h1,4-8,11,19-20H,2-3,9-10,14-15H2
InChIKeyINPWQOYDRCRZBG-UHFFFAOYSA-N
MW467.51 g/mol
LogP2.25
Rot. Bonds7

About 4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile

4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile (PubChem CID 22235720) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile
PubChem CID22235720
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Name4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(OCCN2C3CCC2CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3)c(C#N)c1
InChIInChI=1S/C22H21N5O5S/c23-12-16-1-8-22(17(11-16)13-24)32-10-9-26-19-2-3-20(26)15-25(14-19)33(30,31)21-6-4-18(5-7-21)27(28)29/h1,4-8,11,19-20H,2-3,9-10,14-15H2
InChIKeyINPWQOYDRCRZBG-UHFFFAOYSA-N
XLogP2.25
TPSA140.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile (CID 22235720) is 4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile is N#Cc1ccc(OCCN2C3CCC2CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3)c(C#N)c1.
What is the InChIKey of 4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile?
The InChIKey is INPWQOYDRCRZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c23-12-16-1-8-22(17(11-16)13-24)32-10-9-26-19-2-3-20(26)15-25(14-19)33(30,31)21-6-4-18(5-7-21)27(28)29/h1,4-8,11,19-20H,2-3,9-10,14-15H2.
What are the key properties of 4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile?
4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile has a molecular weight of 467.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 22235720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).