N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide

C23H27FN4O3S — CID 56835965

IUPACN-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCN1CC(Cc2ccccc2)(c2ccc(F)c(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1
InChIInChI=1S/C23H27FN4O3S/c1-27-14-22(25-17-27)32(29,30)26-10-11-31-21-12-19(8-9-20(21)24)23(15-28(2)16-23)13-18-6-4-3-5-7-18/h3-9,12,14,17,26H,10-11,13,15-16H2,1-2H3
InChIKeyDRPPFVAIHWQKOO-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.34
Rot. Bonds9

About N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56835965) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56835965
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCN1CC(Cc2ccccc2)(c2ccc(F)c(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1
InChIInChI=1S/C23H27FN4O3S/c1-27-14-22(25-17-27)32(29,30)26-10-11-31-21-12-19(8-9-20(21)24)23(15-28(2)16-23)13-18-6-4-3-5-7-18/h3-9,12,14,17,26H,10-11,13,15-16H2,1-2H3
InChIKeyDRPPFVAIHWQKOO-UHFFFAOYSA-N
XLogP2.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.34
H-Bond Donors ≤ 51
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
N-(2-(3-(3-benzylazetidin-3-yl)phenoxy)ethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 56835964
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-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56835965) is N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide is CN1CC(Cc2ccccc2)(c2ccc(F)c(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1.
What is the InChIKey of N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is DRPPFVAIHWQKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-27-14-22(25-17-27)32(29,30)26-10-11-31-21-12-19(8-9-20(21)24)23(15-28(2)16-23)13-18-6-4-3-5-7-18/h3-9,12,14,17,26H,10-11,13,15-16H2,1-2H3.
What are the key properties of N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 458.56 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56835965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).