[4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate

C23H23NO6S — CID 4812581

IUPAC[4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate
SMILESCCOc1ccccc1OCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23NO6S/c1-3-28-21-11-7-8-12-22(21)29-17-23(25)30-19-15-13-18(14-16-19)24(2)31(26,27)20-9-5-4-6-10-20/h4-16H,3,17H2,1-2H3
InChIKeyJVJKRDWQGORILZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.89
Rot. Bonds9

About [4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate

[4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate (PubChem CID 4812581) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is [4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name[4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate
PubChem CID4812581
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name[4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate
SMILESCCOc1ccccc1OCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23NO6S/c1-3-28-21-11-7-8-12-22(21)29-17-23(25)30-19-15-13-18(14-16-19)24(2)31(26,27)20-9-5-4-6-10-20/h4-16H,3,17H2,1-2H3
InChIKeyJVJKRDWQGORILZ-UHFFFAOYSA-N
XLogP3.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 2-(2-methylphenoxy)acetate
CID 4813561
(4-bromophenyl) 2-(2-ethoxyphenoxy)acetate
CID 19179036
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-methyl-N-phenylacetamide
CID 55346376
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 16550880
2-(2-ethoxyphenoxy)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 30601573
[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate
CID 4815823
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate
CID 26203223
ethyl 2-[3-[methyl(phenyl)sulfamoyl]phenoxy]acetate
CID 140968028
[4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate
CID 18075166
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
[4-[benzenesulfonyl(methyl)amino]phenyl] (E)-3-phenylprop-2-enoate
CID 7921384
phenacyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2357304

Frequently Asked Questions

What is the IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate?
The IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate (CID 4812581) is [4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate.
What is the SMILES notation for [4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate?
The canonical SMILES for [4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate is CCOc1ccccc1OCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate?
The InChIKey is JVJKRDWQGORILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-3-28-21-11-7-8-12-22(21)29-17-23(25)30-19-15-13-18(14-16-19)24(2)31(26,27)20-9-5-4-6-10-20/h4-16H,3,17H2,1-2H3.
What are the key properties of [4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate?
[4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate has a molecular weight of 441.51 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate is sourced from PubChem (CID 4812581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).