4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile

C18H25N3O2S — CID 3235498

IUPAC4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile
SMILESCS(=O)(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C18H25N3O2S/c1-24(22,23)21-12-8-18(9-13-21)6-10-20(11-7-18)15-17-4-2-16(14-19)3-5-17/h2-5H,6-13,15H2,1H3
InChIKeyAURSRBAFRMWTLH-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.20
Rot. Bonds3

About 4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile

4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile (PubChem CID 3235498) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile
PubChem CID3235498
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile
SMILESCS(=O)(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C18H25N3O2S/c1-24(22,23)21-12-8-18(9-13-21)6-10-20(11-7-18)15-17-4-2-16(14-19)3-5-17/h2-5H,6-13,15H2,1H3
InChIKeyAURSRBAFRMWTLH-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile (CID 3235498) is 4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile is CS(=O)(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
The InChIKey is AURSRBAFRMWTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-24(22,23)21-12-8-18(9-13-21)6-10-20(11-7-18)15-17-4-2-16(14-19)3-5-17/h2-5H,6-13,15H2,1H3.
What are the key properties of 4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
4-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-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-[(3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile is sourced from PubChem (CID 3235498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).