2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate

C17H19NO5S — CID 46670090

IUPAC2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCCOc2cccc(C)c2)cc1
InChIInChI=1S/C17H19NO5S/c1-13-4-3-5-15(12-13)22-10-11-23-17(19)14-6-8-16(9-7-14)24(20,21)18-2/h3-9,12,18H,10-11H2,1-2H3
InChIKeyIRHMTIWKMBZLOF-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.14
Rot. Bonds7

About 2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate

2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate (PubChem CID 46670090) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
PubChem CID46670090
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCCOc2cccc(C)c2)cc1
InChIInChI=1S/C17H19NO5S/c1-13-4-3-5-15(12-13)22-10-11-23-17(19)14-6-8-16(9-7-14)24(20,21)18-2/h3-9,12,18H,10-11H2,1-2H3
InChIKeyIRHMTIWKMBZLOF-UHFFFAOYSA-N
XLogP2.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
CID 7829861
2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
CID 2557330
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 7571434
2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672225
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355
4-(methoxysulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
CID 55706676
2-(3-methylphenoxy)ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234461
2-(3-methylphenoxy)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973233
N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide
CID 55976141
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate (CID 46670090) is 2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(C(=O)OCCOc2cccc(C)c2)cc1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate?
The InChIKey is IRHMTIWKMBZLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-13-4-3-5-15(12-13)22-10-11-23-17(19)14-6-8-16(9-7-14)24(20,21)18-2/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate?
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate has a molecular weight of 349.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate is sourced from PubChem (CID 46670090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).