[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate

C23H22ClNO5S — CID 4527269

IUPAC[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClNO5S/c1-31(27,28)30-22-11-7-19(8-12-22)16-25(15-18-5-3-2-4-6-18)23(26)17-29-21-13-9-20(24)10-14-21/h2-14H,15-17H2,1H3
InChIKeySVRUMMWEVCXYEX-UHFFFAOYSA-N
MW459.95 g/mol
LogP4.29
Rot. Bonds9

About [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate

[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 4527269) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
PubChem CID4527269
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Name[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClNO5S/c1-31(27,28)30-22-11-7-19(8-12-22)16-25(15-18-5-3-2-4-6-18)23(26)17-29-21-13-9-20(24)10-14-21/h2-14H,15-17H2,1H3
InChIKeySVRUMMWEVCXYEX-UHFFFAOYSA-N
XLogP4.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] 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-[(4-tert-butylphenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxyacetamide
CID 141107916
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
N-(3-aminopropyl)-N-benzyl-2-(4-chlorophenoxy)acetamide
CID 120649279
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
N,N-dibenzyl-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888618
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3683870
N,N-dibenzyl-2-[4-(2-ethoxyethoxy)phenoxy]acetamide
CID 4732976
N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888664
N-benzyl-2-(3-chloro-4-fluorophenoxy)-N-ethylacetamide
CID 112778759

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate (CID 4527269) is [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is SVRUMMWEVCXYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-31(27,28)30-22-11-7-19(8-12-22)16-25(15-18-5-3-2-4-6-18)23(26)17-29-21-13-9-20(24)10-14-21/h2-14H,15-17H2,1H3.
What are the key properties of [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate?
[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 459.95 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4527269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).