2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C20H25NO6S — CID 35792619

IUPAC2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C20H25NO6S/c1-3-25-17-8-10-19(11-9-17)28(23,24)21-13-12-20(22)27-15-14-26-18-6-4-16(2)5-7-18/h4-11,21H,3,12-15H2,1-2H3
InChIKeyPBOPHVQUXXUNFS-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.68
Rot. Bonds11

About 2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 35792619) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID35792619
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C20H25NO6S/c1-3-25-17-8-10-19(11-9-17)28(23,24)21-13-12-20(22)27-15-14-26-18-6-4-16(2)5-7-18/h4-11,21H,3,12-15H2,1-2H3
InChIKeyPBOPHVQUXXUNFS-UHFFFAOYSA-N
XLogP2.68
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
CID 3867578
N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]-2-(4-methylphenoxy)acetamide
CID 108574488
(4-phenylphenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18226800
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3892246
(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2570645
(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 110670646
(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3665647
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
2-(4-methylphenoxy)ethyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679281
3-[(4-ethoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 18104811

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 35792619) is 2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCCOc2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is PBOPHVQUXXUNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-3-25-17-8-10-19(11-9-17)28(23,24)21-13-12-20(22)27-15-14-26-18-6-4-16(2)5-7-18/h4-11,21H,3,12-15H2,1-2H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 407.49 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 35792619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).