4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile

C17H23N3O2S — CID 3233666

IUPAC4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
SMILESCS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C17H23N3O2S/c1-23(21,22)20-9-2-7-17(14-20)8-10-19(13-17)12-16-5-3-15(11-18)4-6-16/h3-6H,2,7-10,12-14H2,1H3/t17-/m0/s1
InChIKeyNHZCLCKMQKVEKR-KRWDZBQOSA-N
MW333.46 g/mol
LogP1.81
Rot. Bonds3

About 4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile

4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile (PubChem CID 3233666) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
PubChem CID3233666
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
SMILESCS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C17H23N3O2S/c1-23(21,22)20-9-2-7-17(14-20)8-10-19(13-17)12-16-5-3-15(11-18)4-6-16/h3-6H,2,7-10,12-14H2,1H3/t17-/m0/s1
InChIKeyNHZCLCKMQKVEKR-KRWDZBQOSA-N
XLogP1.81
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile (CID 3233666) is 4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile is CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1.
What is the InChIKey of 4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The InChIKey is NHZCLCKMQKVEKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-23(21,22)20-9-2-7-17(14-20)8-10-19(13-17)12-16-5-3-15(11-18)4-6-16/h3-6H,2,7-10,12-14H2,1H3/t17-/m0/s1.
What are the key properties of 4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile has a molecular weight of 333.46 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 3233666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).