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

C17H18ClNO5S — CID 2602447

IUPAC2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO5S/c1-19(2)25(21,22)16-9-3-13(4-10-16)17(20)24-12-11-23-15-7-5-14(18)6-8-15/h3-10H,11-12H2,1-2H3
InChIKeyBONQPBFJDMJMBH-UHFFFAOYSA-N
MW383.85 g/mol
LogP2.83
Rot. Bonds7

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

2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 2602447) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
PubChem CID2602447
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO5S/c1-19(2)25(21,22)16-9-3-13(4-10-16)17(20)24-12-11-23-15-7-5-14(18)6-8-15/h3-10H,11-12H2,1-2H3
InChIKeyBONQPBFJDMJMBH-UHFFFAOYSA-N
XLogP2.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 52.83
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

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
CID 39412489
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-fluoro-4-methylbenzoate
CID 9381384
2-(4-chlorophenoxy)ethyl 4-(ethylsulfamoyl)benzoate
CID 42328299
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-(5-methylpyrazol-1-yl)benzoate
CID 33073324
2-(4-chlorophenoxy)ethyl 4-[(2-amino-2-oxoethyl)sulfamoyl]benzoate
CID 8837159
2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 9271702
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122
methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate
CID 39601554
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(4-ethylphenoxy)acetate
CID 39415083
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844343

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate (CID 2602447) is 2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is BONQPBFJDMJMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-19(2)25(21,22)16-9-3-13(4-10-16)17(20)24-12-11-23-15-7-5-14(18)6-8-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate?
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 383.85 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2602447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).