N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide

C22H28N2O3S — CID 66746666

IUPACN-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1cccc(C2(Cc3ccccc3)CNC2)c1
InChIInChI=1S/C22H28N2O3S/c25-28(26,15-19-9-10-19)24-11-12-27-21-8-4-7-20(13-21)22(16-23-17-22)14-18-5-2-1-3-6-18/h1-8,13,19,23-24H,9-12,14-17H2
InChIKeyUBLSYMJIAYDMPF-UHFFFAOYSA-N
MW400.54 g/mol
LogP2.48
Rot. Bonds10

About N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 66746666) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID66746666
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1cccc(C2(Cc3ccccc3)CNC2)c1
InChIInChI=1S/C22H28N2O3S/c25-28(26,15-19-9-10-19)24-11-12-27-21-8-4-7-20(13-21)22(16-23-17-22)14-18-5-2-1-3-6-18/h1-8,13,19,23-24H,9-12,14-17H2
InChIKeyUBLSYMJIAYDMPF-UHFFFAOYSA-N
XLogP2.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 66746666) is N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1cccc(C2(Cc3ccccc3)CNC2)c1.
What is the InChIKey of N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is UBLSYMJIAYDMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c25-28(26,15-19-9-10-19)24-11-12-27-21-8-4-7-20(13-21)22(16-23-17-22)14-18-5-2-1-3-6-18/h1-8,13,19,23-24H,9-12,14-17H2.
What are the key properties of N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 400.54 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 66746666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).