2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate

C22H21NO5S — CID 16565149

IUPAC2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
SMILESCc1ccccc1OCCOC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H21NO5S/c1-17-8-5-6-13-21(17)27-14-15-28-22(24)18-9-7-10-19(16-18)23-29(25,26)20-11-3-2-4-12-20/h2-13,16,23H,14-15H2,1H3
InChIKeyZZFOYBALORYKCY-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.03
Rot. Bonds8

About 2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate

2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate (PubChem CID 16565149) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
PubChem CID16565149
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
SMILESCc1ccccc1OCCOC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H21NO5S/c1-17-8-5-6-13-21(17)27-14-15-28-22(24)18-9-7-10-19(16-18)23-29(25,26)20-11-3-2-4-12-20/h2-13,16,23H,14-15H2,1H3
InChIKeyZZFOYBALORYKCY-UHFFFAOYSA-N
XLogP4.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 7571434
(2-amino-2-oxoethyl) 3-(benzenesulfonamido)benzoate
CID 7249323
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247748
(5-methyl-1,2-oxazol-3-yl)methyl 3-(benzenesulfonamido)benzoate
CID 8015603
2-(2-methylphenoxy)ethyl 2-(benzenesulfonamido)propanoate
CID 55326748
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
3-(benzenesulfonamido)-N-(2-methylphenyl)benzamide
CID 9341944
ethyl 3-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 8823779
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247756
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247757
2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55473339

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate (CID 16565149) is 2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate is Cc1ccccc1OCCOC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate?
The InChIKey is ZZFOYBALORYKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-17-8-5-6-13-21(17)27-14-15-28-22(24)18-9-7-10-19(16-18)23-29(25,26)20-11-3-2-4-12-20/h2-13,16,23H,14-15H2,1H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate?
2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate has a molecular weight of 411.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate is sourced from PubChem (CID 16565149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).