4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile

C16H21N3O2S — CID 3235348

IUPAC4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2
InChIInChI=1S/C16H21N3O2S/c1-22(20,21)19-8-6-16(7-9-19)12-18(13-16)11-15-4-2-14(10-17)3-5-15/h2-5H,6-9,11-13H2,1H3
InChIKeyWWSBKGWEFXUDKN-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.42
Rot. Bonds3

About 4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile

4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile (PubChem CID 3235348) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile
PubChem CID3235348
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2
InChIInChI=1S/C16H21N3O2S/c1-22(20,21)19-8-6-16(7-9-19)12-18(13-16)11-15-4-2-14(10-17)3-5-15/h2-5H,6-9,11-13H2,1H3
InChIKeyWWSBKGWEFXUDKN-UHFFFAOYSA-N
XLogP1.42
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile (CID 3235348) is 4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile is CS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2.
What is the InChIKey of 4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile?
The InChIKey is WWSBKGWEFXUDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-22(20,21)19-8-6-16(7-9-19)12-18(13-16)11-15-4-2-14(10-17)3-5-15/h2-5H,6-9,11-13H2,1H3.
What are the key properties of 4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile?
4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile has a molecular weight of 319.43 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 3235348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).