methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate

C21H27NO7S — CID 126511568

IUPACmethyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27NO7S/c1-17-3-9-20(10-4-17)30(24,25)29-16-15-28-14-13-27-12-11-22-19-7-5-18(6-8-19)21(23)26-2/h3-10,22H,11-16H2,1-2H3
InChIKeyXIHCDSIUPNAZAZ-UHFFFAOYSA-N
MW437.51 g/mol
LogP2.63
Rot. Bonds13

About methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate

methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate (PubChem CID 126511568) has the molecular formula C21H27NO7S and a molecular weight of 437.51 g/mol. Its IUPAC name is methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate
PubChem CID126511568
Molecular FormulaC21H27NO7S
Molecular Weight437.51 g/mol
Exact Mass437.15
IUPAC Namemethyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27NO7S/c1-17-3-9-20(10-4-17)30(24,25)29-16-15-28-14-13-27-12-11-22-19-7-5-18(6-8-19)21(23)26-2/h3-10,22H,11-16H2,1-2H3
InChIKeyXIHCDSIUPNAZAZ-UHFFFAOYSA-N
XLogP2.63
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate
CID 67721592
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
[3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158633975
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
CID 175761506
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate?
The IUPAC name of methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate (CID 126511568) is methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate?
The canonical SMILES for methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate is COC(=O)c1ccc(NCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate?
The InChIKey is XIHCDSIUPNAZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7S/c1-17-3-9-20(10-4-17)30(24,25)29-16-15-28-14-13-27-12-11-22-19-7-5-18(6-8-19)21(23)26-2/h3-10,22H,11-16H2,1-2H3.
What are the key properties of methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate?
methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate has a molecular weight of 437.51 g/mol, XLogP of 2.63, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate is sourced from PubChem (CID 126511568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).