[1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate

C19H23NO5S — CID 139914165

IUPAC[1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2CC(OS(C)(=O)=O)C2)cc1
InChIInChI=1S/C19H23NO5S/c1-23-16-8-4-14(5-9-16)19(15-6-10-17(24-2)11-7-15)20-12-18(13-20)25-26(3,21)22/h4-11,18-19H,12-13H2,1-3H3
InChIKeyFBDHZXGULOCPPC-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.45
Rot. Bonds7

About [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate

[1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate (PubChem CID 139914165) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate
PubChem CID139914165
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name[1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2CC(OS(C)(=O)=O)C2)cc1
InChIInChI=1S/C19H23NO5S/c1-23-16-8-4-14(5-9-16)19(15-6-10-17(24-2)11-7-15)20-12-18(13-20)25-26(3,21)22/h4-11,18-19H,12-13H2,1-3H3
InChIKeyFBDHZXGULOCPPC-UHFFFAOYSA-N
XLogP2.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-4-methoxybenzenesulfonamide
CID 10184112
[1-(4-methoxyphenyl)-2-oxoethyl] methanesulfonate
CID 87719315
1-[bis(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 6737163
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
CID 139914173
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
(1-bromoazetidin-3-yl) methanesulfonate
CID 171762595
1-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazine
CID 7047760
1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]piperazine
CID 3987731
1-[(3,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3766847
1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine
CID 135002955
1-[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]piperidine
CID 140569426
1-[(4-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3921814

Frequently Asked Questions

What is the IUPAC name of [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate?
The IUPAC name of [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate (CID 139914165) is [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate is COc1ccc(C(c2ccc(OC)cc2)N2CC(OS(C)(=O)=O)C2)cc1.
What is the InChIKey of [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate?
The InChIKey is FBDHZXGULOCPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-23-16-8-4-14(5-9-16)19(15-6-10-17(24-2)11-7-15)20-12-18(13-20)25-26(3,21)22/h4-11,18-19H,12-13H2,1-3H3.
What are the key properties of [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate?
[1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate has a molecular weight of 377.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(4-methoxyphenyl)methyl]azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 139914165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).