2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate

C18H21NO5S — CID 9271702

IUPAC2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
SMILESCc1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H21NO5S/c1-14-6-4-5-7-17(14)23-12-13-24-18(20)15-8-10-16(11-9-15)25(21,22)19(2)3/h4-11H,12-13H2,1-3H3
InChIKeySEGFEBKBJYGFAE-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.48
Rot. Bonds7

About 2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate

2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 9271702) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
PubChem CID9271702
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
SMILESCc1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H21NO5S/c1-14-6-4-5-7-17(14)23-12-13-24-18(20)15-8-10-16(11-9-15)25(21,22)19(2)3/h4-11H,12-13H2,1-3H3
InChIKeySEGFEBKBJYGFAE-UHFFFAOYSA-N
XLogP2.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[methyl-[2-(2-methylphenoxy)ethyl]sulfamoyl]benzoate
CID 17465115
(2-methylphenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 7844428
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
2-(2-chlorophenoxy)ethyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598482
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-fluoro-4-methylbenzoate
CID 9381384
(2-ethoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2603742
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 7724426
3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
CID 7551907
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-(5-methylpyrazol-1-yl)benzoate
CID 33073324
2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 16565149

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate (CID 9271702) is 2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate is Cc1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is SEGFEBKBJYGFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-14-6-4-5-7-17(14)23-12-13-24-18(20)15-8-10-16(11-9-15)25(21,22)19(2)3/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate?
2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 363.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 9271702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).