N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide

C22H26N4O3S — CID 56835964

IUPACN-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CNC3)c2)c1
InChIInChI=1S/C22H26N4O3S/c1-26-14-21(24-17-26)30(27,28)25-10-11-29-20-9-5-8-19(12-20)22(15-23-16-22)13-18-6-3-2-4-7-18/h2-9,12,14,17,23,25H,10-11,13,15-16H2,1H3
InChIKeyQGSIOHCMIXWVQS-UHFFFAOYSA-N
MW426.54 g/mol
LogP1.86
Rot. Bonds9

About N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56835964) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56835964
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CNC3)c2)c1
InChIInChI=1S/C22H26N4O3S/c1-26-14-21(24-17-26)30(27,28)25-10-11-29-20-9-5-8-19(12-20)22(15-23-16-22)13-18-6-3-2-4-7-18/h2-9,12,14,17,23,25H,10-11,13,15-16H2,1H3
InChIKeyQGSIOHCMIXWVQS-UHFFFAOYSA-N
XLogP1.86
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide 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-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56835964) is N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CNC3)c2)c1.
What is the InChIKey of N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is QGSIOHCMIXWVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-26-14-21(24-17-26)30(27,28)25-10-11-29-20-9-5-8-19(12-20)22(15-23-16-22)13-18-6-3-2-4-7-18/h2-9,12,14,17,23,25H,10-11,13,15-16H2,1H3.
What are the key properties of N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 426.54 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56835964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).