ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate

C25H30N4O5S — CID 56835901

IUPACethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1
InChIInChI=1S/C25H30N4O5S/c1-3-33-24(30)29-17-25(18-29,15-20-8-5-4-6-9-20)21-10-7-11-22(14-21)34-13-12-27-35(31,32)23-16-28(2)19-26-23/h4-11,14,16,19,27H,3,12-13,15,17-18H2,1-2H3
InChIKeyOYTBMOZGOUDYTI-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.73
Rot. Bonds10

About ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate

ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate (PubChem CID 56835901) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate
PubChem CID56835901
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Nameethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1
InChIInChI=1S/C25H30N4O5S/c1-3-33-24(30)29-17-25(18-29,15-20-8-5-4-6-9-20)21-10-7-11-22(14-21)34-13-12-27-35(31,32)23-16-28(2)19-26-23/h4-11,14,16,19,27H,3,12-13,15,17-18H2,1-2H3
InChIKeyOYTBMOZGOUDYTI-UHFFFAOYSA-N
XLogP2.73
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butyloxycarbonyl-2-(4-imidazol-1-ylmethylphenyl)-4-butoxybenzenesulfonamide
CID 11994291
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
N-(2-(3-(3-benzylazetidin-3-yl)phenoxy)ethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 56835964
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 ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate (CID 56835901) is ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate is CCOC(=O)N1CC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1.
What is the InChIKey of ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate?
The InChIKey is OYTBMOZGOUDYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-3-33-24(30)29-17-25(18-29,15-20-8-5-4-6-9-20)21-10-7-11-22(14-21)34-13-12-27-35(31,32)23-16-28(2)19-26-23/h4-11,14,16,19,27H,3,12-13,15,17-18H2,1-2H3.
What are the key properties of ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate?
ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 56835901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).