2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate

C17H18ClNO6S — CID 7974148

IUPAC2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCCOc2ccc(Cl)cc2)ccc1OC
InChIInChI=1S/C17H18ClNO6S/c1-19-26(21,22)16-11-12(3-8-15(16)23-2)17(20)25-10-9-24-14-6-4-13(18)5-7-14/h3-8,11,19H,9-10H2,1-2H3
InChIKeyTYJATLPXRSOWJT-UHFFFAOYSA-N
MW399.85 g/mol
LogP2.49
Rot. Bonds8

About 2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate

2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 7974148) has the molecular formula C17H18ClNO6S and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID7974148
Molecular FormulaC17H18ClNO6S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Name2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCCOc2ccc(Cl)cc2)ccc1OC
InChIInChI=1S/C17H18ClNO6S/c1-19-26(21,22)16-11-12(3-8-15(16)23-2)17(20)25-10-9-24-14-6-4-13(18)5-7-14/h3-8,11,19H,9-10H2,1-2H3
InChIKeyTYJATLPXRSOWJT-UHFFFAOYSA-N
XLogP2.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974266
2-(4-fluorophenoxy)ethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331974
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55312769
2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702853
5-(hydrazinecarbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 45373547
2-(2-fluorophenoxy)ethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331852
CID 70601990
CID 70601990
2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55473339
2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722382
2-(4-chlorophenoxy)ethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 42965688
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3291839
2-(4-chlorophenoxy)ethyl 4-(ethylsulfamoyl)benzoate
CID 42328299

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate (CID 7974148) is 2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCCOc2ccc(Cl)cc2)ccc1OC.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is TYJATLPXRSOWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO6S/c1-19-26(21,22)16-11-12(3-8-15(16)23-2)17(20)25-10-9-24-14-6-4-13(18)5-7-14/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate?
2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 399.85 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7974148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).