4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile

C18H25N3O2S — CID 3233563

IUPAC4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
SMILESCS(=O)(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C18H25N3O2S/c1-24(22,23)21-11-8-18(9-12-21)7-2-10-20(15-18)14-17-5-3-16(13-19)4-6-17/h3-6H,2,7-12,14-15H2,1H3
InChIKeyGNJRSSDTRIXAPO-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.20
Rot. Bonds3

About 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile

4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile (PubChem CID 3233563) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
PubChem CID3233563
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
SMILESCS(=O)(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C18H25N3O2S/c1-24(22,23)21-11-8-18(9-12-21)7-2-10-20(15-18)14-17-5-3-16(13-19)4-6-17/h3-6H,2,7-12,14-15H2,1H3
InChIKeyGNJRSSDTRIXAPO-UHFFFAOYSA-N
XLogP2.20
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile with MolForge

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Related Compounds

1-(1-Benzylpiperidin-4-yl)-4-methylsulfonylpiperazine
CID 878477
(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
4-[[9-(Benzenesulfonyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile
CID 3233762
2-Benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
CID 3234963
2-Benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
CID 3235309
2-Benzyl-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane
CID 3234950
4-[[(5S)-7-(benzenesulfonyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
CID 3233468
4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
CID 3233666
9-Benzhydryl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane
CID 3233833
4-[[3-(Benzenesulfonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 3234987
4-[(7-Methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile
CID 3235348
4-[(3-Methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile
CID 3235498

Frequently Asked Questions

What is the IUPAC name of 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile (CID 3233563) is 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile is CS(=O)(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The InChIKey is GNJRSSDTRIXAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-24(22,23)21-11-8-18(9-12-21)7-2-10-20(15-18)14-17-5-3-16(13-19)4-6-17/h3-6H,2,7-12,14-15H2,1H3.
What are the key properties of 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile has a molecular weight of 347.48 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 3233563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).