4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile

C23H23N5O4S — CID 22235701

IUPAC4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCCN2C3CCC2CN(C(=O)c2ccc4nonc4c2)C3)cc1
InChIInChI=1S/C23H23N5O4S/c24-13-16-2-7-20(8-3-16)33(30,31)11-1-10-28-18-5-6-19(28)15-27(14-18)23(29)17-4-9-21-22(12-17)26-32-25-21/h2-4,7-9,12,18-19H,1,5-6,10-11,14-15H2
InChIKeySOHGCIAMPJXJPM-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.25
Rot. Bonds6

About 4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile

4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile (PubChem CID 22235701) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile
PubChem CID22235701
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCCN2C3CCC2CN(C(=O)c2ccc4nonc4c2)C3)cc1
InChIInChI=1S/C23H23N5O4S/c24-13-16-2-7-20(8-3-16)33(30,31)11-1-10-28-18-5-6-19(28)15-27(14-18)23(29)17-4-9-21-22(12-17)26-32-25-21/h2-4,7-9,12,18-19H,1,5-6,10-11,14-15H2
InChIKeySOHGCIAMPJXJPM-UHFFFAOYSA-N
XLogP2.25
TPSA120.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile?
The IUPAC name of 4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile (CID 22235701) is 4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile?
The canonical SMILES for 4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)CCCN2C3CCC2CN(C(=O)c2ccc4nonc4c2)C3)cc1.
What is the InChIKey of 4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile?
The InChIKey is SOHGCIAMPJXJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c24-13-16-2-7-20(8-3-16)33(30,31)11-1-10-28-18-5-6-19(28)15-27(14-18)23(29)17-4-9-21-22(12-17)26-32-25-21/h2-4,7-9,12,18-19H,1,5-6,10-11,14-15H2.
What are the key properties of 4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile?
4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile has a molecular weight of 465.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,1,3-benzoxadiazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylsulfonyl]benzonitrile is sourced from PubChem (CID 22235701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).