3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide

C21H31N5O2S — CID 118297902

IUPAC3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H31N5O2S/c1-24(2)29(27,28)26-15-21(16-26,10-11-22)25-12-8-18(9-13-25)23-20-14-19(20)17-6-4-3-5-7-17/h3-7,18-20,23H,8-10,12-16H2,1-2H3/t19?,20-/m1/s1
InChIKeyAQLWLNLLRWETFZ-GFOWMXPYSA-N
MW417.58 g/mol
LogP1.37
Rot. Bonds7

About 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide

3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide (PubChem CID 118297902) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide
PubChem CID118297902
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H31N5O2S/c1-24(2)29(27,28)26-15-21(16-26,10-11-22)25-12-8-18(9-13-25)23-20-14-19(20)17-6-4-3-5-7-17/h3-7,18-20,23H,8-10,12-16H2,1-2H3/t19?,20-/m1/s1
InChIKeyAQLWLNLLRWETFZ-GFOWMXPYSA-N
XLogP1.37
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide 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

N-(1-cyanopyrrolidin-3-yl)-4-phenylpiperidine-1-sulfonamide
CID 129187407
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 32
CID 118292287
US9994546, Example 17
CID 118292291
US9994546, Example 16
CID 118292301
US9994546, Example 8
CID 118292305
US9994546, Example 3
CID 118292326
US9994546, Example 9
CID 118292328

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
The IUPAC name of 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide (CID 118297902) is 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide.
What is the SMILES notation for 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
The canonical SMILES for 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide is CN(C)S(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
The InChIKey is AQLWLNLLRWETFZ-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-24(2)29(27,28)26-15-21(16-26,10-11-22)25-12-8-18(9-13-25)23-20-14-19(20)17-6-4-3-5-7-17/h3-7,18-20,23H,8-10,12-16H2,1-2H3/t19?,20-/m1/s1.
What are the key properties of 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide has a molecular weight of 417.58 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N,N-dimethyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 118297902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).