N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide

C25H32N4O4S — CID 56836171

IUPACN-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCOCCN1CC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1
InChIInChI=1S/C25H32N4O4S/c1-28-17-24(26-20-28)34(30,31)27-11-13-33-23-10-6-9-22(15-23)25(16-21-7-4-3-5-8-21)18-29(19-25)12-14-32-2/h3-10,15,17,20,27H,11-14,16,18-19H2,1-2H3
InChIKeyPSEPDAHDYDEDNC-UHFFFAOYSA-N
MW484.62 g/mol
LogP2.22
Rot. Bonds12

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

N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56836171) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56836171
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC NameN-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCOCCN1CC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1
InChIInChI=1S/C25H32N4O4S/c1-28-17-24(26-20-28)34(30,31)27-11-13-33-23-10-6-9-22(15-23)25(16-21-7-4-3-5-8-21)18-29(19-25)12-14-32-2/h3-10,15,17,20,27H,11-14,16,18-19H2,1-2H3
InChIKeyPSEPDAHDYDEDNC-UHFFFAOYSA-N
XLogP2.22
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-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-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56836171) is N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is COCCN1CC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1.
What is the InChIKey of N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is PSEPDAHDYDEDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-28-17-24(26-20-28)34(30,31)27-11-13-33-23-10-6-9-22(15-23)25(16-21-7-4-3-5-8-21)18-29(19-25)12-14-32-2/h3-10,15,17,20,27H,11-14,16,18-19H2,1-2H3.
What are the key properties of N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 484.62 g/mol, XLogP of 2.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-benzyl-1-(2-methoxyethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56836171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).