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

C24H29FN4O3S — CID 56835966

IUPACN-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide
SMILESCN1CC(Cc2ccccc2)(c2ccc(F)c(OCCN(C)S(=O)(=O)c3cn(C)cn3)c2)C1
InChIInChI=1S/C24H29FN4O3S/c1-27-15-23(26-18-27)33(30,31)29(3)11-12-32-22-13-20(9-10-21(22)25)24(16-28(2)17-24)14-19-7-5-4-6-8-19/h4-10,13,15,18H,11-12,14,16-17H2,1-3H3
InChIKeyZLOGEPWQDUFPRX-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.68
Rot. Bonds9

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

N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide (PubChem CID 56835966) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide
PubChem CID56835966
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC NameN-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide
SMILESCN1CC(Cc2ccccc2)(c2ccc(F)c(OCCN(C)S(=O)(=O)c3cn(C)cn3)c2)C1
InChIInChI=1S/C24H29FN4O3S/c1-27-15-23(26-18-27)33(30,31)29(3)11-12-32-22-13-20(9-10-21(22)25)24(16-28(2)17-24)14-19-7-5-4-6-8-19/h4-10,13,15,18H,11-12,14,16-17H2,1-3H3
InChIKeyZLOGEPWQDUFPRX-UHFFFAOYSA-N
XLogP2.68
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide (CID 56835966) is N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide is CN1CC(Cc2ccccc2)(c2ccc(F)c(OCCN(C)S(=O)(=O)c3cn(C)cn3)c2)C1.
What is the InChIKey of N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide?
The InChIKey is ZLOGEPWQDUFPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-27-15-23(26-18-27)33(30,31)29(3)11-12-32-22-13-20(9-10-21(22)25)24(16-28(2)17-24)14-19-7-5-4-6-8-19/h4-10,13,15,18H,11-12,14,16-17H2,1-3H3.
What are the key properties of N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide?
N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide has a molecular weight of 472.59 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 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]-N,1-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 56835966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).