3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile

C21H29N3O2S — CID 21025195

IUPAC3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESCS(=O)(=O)N1CCC(CNC2CCC3(c4cccc(C#N)c4)CC3C2)CC1
InChIInChI=1S/C21H29N3O2S/c1-27(25,26)24-9-6-16(7-10-24)15-23-20-5-8-21(13-19(21)12-20)18-4-2-3-17(11-18)14-22/h2-4,11,16,19-20,23H,5-10,12-13,15H2,1H3
InChIKeyCJVFRFFLNYIJTG-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.63
Rot. Bonds5

About 3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile

3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile (PubChem CID 21025195) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
PubChem CID21025195
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESCS(=O)(=O)N1CCC(CNC2CCC3(c4cccc(C#N)c4)CC3C2)CC1
InChIInChI=1S/C21H29N3O2S/c1-27(25,26)24-9-6-16(7-10-24)15-23-20-5-8-21(13-19(21)12-20)18-4-2-3-17(11-18)14-22/h2-4,11,16,19-20,23H,5-10,12-13,15H2,1H3
InChIKeyCJVFRFFLNYIJTG-UHFFFAOYSA-N
XLogP2.63
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The IUPAC name of 3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile (CID 21025195) is 3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile.
What is the SMILES notation for 3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The canonical SMILES for 3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile is CS(=O)(=O)N1CCC(CNC2CCC3(c4cccc(C#N)c4)CC3C2)CC1.
What is the InChIKey of 3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The InChIKey is CJVFRFFLNYIJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-27(25,26)24-9-6-16(7-10-24)15-23-20-5-8-21(13-19(21)12-20)18-4-2-3-17(11-18)14-22/h2-4,11,16,19-20,23H,5-10,12-13,15H2,1H3.
What are the key properties of 3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile has a molecular weight of 387.55 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile is sourced from PubChem (CID 21025195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).