2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

C22H32N4O2S — CID 118292442

IUPAC2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(N2CCC(CNC3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H32N4O2S/c1-2-29(27,28)26-16-22(17-26,10-11-23)25-12-8-18(9-13-25)15-24-21-14-20(21)19-6-4-3-5-7-19/h3-7,18,20-21,24H,2,8-10,12-17H2,1H3
InChIKeyJGILOSZKUGHPOT-UHFFFAOYSA-N
MW416.59 g/mol
LogP2.16
Rot. Bonds8

About 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292442) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118292442
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(N2CCC(CNC3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H32N4O2S/c1-2-29(27,28)26-16-22(17-26,10-11-23)25-12-8-18(9-13-25)15-24-21-14-20(21)19-6-4-3-5-7-19/h3-7,18,20-21,24H,2,8-10,12-17H2,1H3
InChIKeyJGILOSZKUGHPOT-UHFFFAOYSA-N
XLogP2.16
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

US9994546, Example 102
CID 118297864
US9994546, Example 101
CID 118297947
US10300051, Example 4
CID 118290234
US9994546, Example 2
CID 118292235
US9994546, Example 49
CID 118292285
US9994546, Example 3
CID 118292326
US9994546, Example 9
CID 118292328
US9994546, Example 33
CID 118292405
US9994546, Example 21
CID 118292422
US9994546, Example 61
CID 118292439
US9994546, Example 20
CID 118292449
US9994546, Example 15
CID 118292486

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292442) is 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(N2CCC(CNC3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is JGILOSZKUGHPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-2-29(27,28)26-16-22(17-26,10-11-23)25-12-8-18(9-13-25)15-24-21-14-20(21)19-6-4-3-5-7-19/h3-7,18,20-21,24H,2,8-10,12-17H2,1H3.
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 416.59 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).