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

C20H28N4O2S — CID 118292486

IUPAC2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)C1
InChIInChI=1S/C20H28N4O2S/c1-2-27(25,26)24-14-20(15-24,8-9-21)23-12-16(13-23)11-22-19-10-18(19)17-6-4-3-5-7-17/h3-7,16,18-19,22H,2,8,10-15H2,1H3
InChIKeyDGUGHQNQQNLHQX-UHFFFAOYSA-N
MW388.54 g/mol
LogP1.38
Rot. Bonds8

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

2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292486) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118292486
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)C1
InChIInChI=1S/C20H28N4O2S/c1-2-27(25,26)24-14-20(15-24,8-9-21)23-12-16(13-23)11-22-19-10-18(19)17-6-4-3-5-7-17/h3-7,16,18-19,22H,2,8,10-15H2,1H3
InChIKeyDGUGHQNQQNLHQX-UHFFFAOYSA-N
XLogP1.38
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9994546, Example 102
CID 118297864
US9994546, Example 101
CID 118297947
US9994546, Example 9
CID 118292328
US9994546, Example 26
CID 118292433
US9994546, Example 31
CID 118292442
US9994546, Example 20
CID 118292449
US9994546, Example 65
CID 118297847
US9994546, Example 64
CID 118297848
US9994546, Example 63
CID 118297902
US9994546, Example 58
CID 118297916
US9994546, Example 62
CID 118297922
US10233152, Example 122
CID 129279666

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292486) is 2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is DGUGHQNQQNLHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-2-27(25,26)24-14-20(15-24,8-9-21)23-12-16(13-23)11-22-19-10-18(19)17-6-4-3-5-7-17/h3-7,16,18-19,22H,2,8,10-15H2,1H3.
What are the key properties of 2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 388.54 g/mol, XLogP of 1.38, 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-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).