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'}

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Related Compounds

GlyT1 inhibitor 27a
CID 68513937
N-((3-(3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl)phenoxy)methyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 56835968
N-[2-[[(7S,8R)-7-amino-8-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 145956985
N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 124005730
Ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate
CID 56835901
1-Methyl-1H-imidazole-4-sulfonic acid {2-[5-(3-benzyl-1-methyl-azetidin-3-yl)-2-fluoro-phenoxy]-ethyl}-amide
CID 56835965
N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide
CID 56835966
1-Methyl-1H-imidazole-4-sulfonic acid (2-{3-[3-benzyl-1-(2,2,2-trifluoro-ethyl)azetidin-3-yl]-phenoxy}-ethyl)-amide
CID 56835967
N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56835969
1-methyl-1H-imidazole-4-sulfonic acid {2-[3-(3-benzyl-pyrrolidin-3-yl)phenoxy]-ethyl}-amide
CID 56836035
N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56836036
N-[2-[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56836168

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).