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

C26H32N4O2S — CID 118292422

IUPAC2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
SMILESN#CCC1(N2CC(CNC3CC3c3ccccc3)C2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H32N4O2S/c27-14-11-26(12-15-30(16-13-26)33(31,32)23-9-5-2-6-10-23)29-19-21(20-29)18-28-25-17-24(25)22-7-3-1-4-8-22/h1-10,21,24-25,28H,11-13,15-20H2
InChIKeyMOKIPZSEHIRCHU-UHFFFAOYSA-N
MW464.64 g/mol
LogP3.20
Rot. Bonds8

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

2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 118292422) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
PubChem CID118292422
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
SMILESN#CCC1(N2CC(CNC3CC3c3ccccc3)C2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H32N4O2S/c27-14-11-26(12-15-30(16-13-26)33(31,32)23-9-5-2-6-10-23)29-19-21(20-29)18-28-25-17-24(25)22-7-3-1-4-8-22/h1-10,21,24-25,28H,11-13,15-20H2
InChIKeyMOKIPZSEHIRCHU-UHFFFAOYSA-N
XLogP3.20
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-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

3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 139450713
2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 150748393
methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
CID 118292371
4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile
CID 118292480
2-[1-acetyl-4-[3-[2-(2-phenylcyclopropyl)ethyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
CID 147032843
4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile
CID 118290829
2-[1-[3-[2-(2-phenylcyclopropyl)ethyl]azetidin-1-yl]cyclobutyl]acetonitrile
CID 147803717
N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 175752354
2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide
CID 175362384
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566
tert-butyl 4-[[[(1S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 70810888
tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 118290169

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile (CID 118292422) is 2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile is N#CCC1(N2CC(CNC3CC3c3ccccc3)C2)CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
The InChIKey is MOKIPZSEHIRCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c27-14-11-26(12-15-30(16-13-26)33(31,32)23-9-5-2-6-10-23)29-19-21(20-29)18-28-25-17-24(25)22-7-3-1-4-8-22/h1-10,21,24-25,28H,11-13,15-20H2.
What are the key properties of 2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 464.64 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 118292422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).