2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate

C19H23NO7S — CID 8722379

IUPAC2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCCOc2cccc(C)c2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C19H23NO7S/c1-14-6-5-7-16(12-14)26-10-11-27-19(21)15-8-9-17(24-3)18(13-15)28(22,23)20(2)25-4/h5-9,12-13H,10-11H2,1-4H3
InChIKeyLHLBWGXNRDLNBT-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.42
Rot. Bonds9

About 2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate

2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8722379) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8722379
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Name2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCCOc2cccc(C)c2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C19H23NO7S/c1-14-6-5-7-16(12-14)26-10-11-27-19(21)15-8-9-17(24-3)18(13-15)28(22,23)20(2)25-4/h5-9,12-13H,10-11H2,1-4H3
InChIKeyLHLBWGXNRDLNBT-UHFFFAOYSA-N
XLogP2.42
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973233
2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722382
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
CID 2557330
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722413
[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973554
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
1-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethanone
CID 78767186
(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55331142
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672225

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8722379) is 2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is COc1ccc(C(=O)OCCOc2cccc(C)c2)cc1S(=O)(=O)N(C)OC.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is LHLBWGXNRDLNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-14-6-5-7-16(12-14)26-10-11-27-19(21)15-8-9-17(24-3)18(13-15)28(22,23)20(2)25-4/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 409.46 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8722379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).