2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate

C21H27NO6S — CID 55473339

IUPAC2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCOc2ccccc2C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H27NO6S/c1-15-8-6-7-9-17(15)27-12-13-28-20(23)16-10-11-18(26-5)19(14-16)29(24,25)22-21(2,3)4/h6-11,14,22H,12-13H2,1-5H3
InChIKeyBGTJNTQIILSMPP-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.32
Rot. Bonds8

About 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate

2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate (PubChem CID 55473339) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
PubChem CID55473339
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCOc2ccccc2C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H27NO6S/c1-15-8-6-7-9-17(15)27-12-13-28-20(23)16-10-11-18(26-5)19(14-16)29(24,25)22-21(2,3)4/h6-11,14,22H,12-13H2,1-5H3
InChIKeyBGTJNTQIILSMPP-UHFFFAOYSA-N
XLogP3.32
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate 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

2-(2-fluorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974266
3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55492493
3-(tert-butylsulfamoyl)-4-methoxy-N-[2-(2-methylphenyl)ethyl]benzamide
CID 39731063
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
(2-oxo-2-propan-2-yloxyethyl) 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46544375
2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974148
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46792069
2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 16565149
3-[(4-chlorophenyl)methylsulfamoyl]-4-methoxy-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 55954991
2-(3-methylphenoxy)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973233
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55321609
3-(tert-butylsulfamoyl)-N-[(2-ethoxyphenyl)methyl]-4-methoxy-N-methylbenzamide
CID 55861150

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate (CID 55473339) is 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCCOc2ccccc2C)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The InChIKey is BGTJNTQIILSMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-15-8-6-7-9-17(15)27-12-13-28-20(23)16-10-11-18(26-5)19(14-16)29(24,25)22-21(2,3)4/h6-11,14,22H,12-13H2,1-5H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate has a molecular weight of 421.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55473339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).