2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate

C23H21Cl2NO5S — CID 16531783

IUPAC2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCOc2cccc(Cl)c2)c1
InChIInChI=1S/C23H21Cl2NO5S/c1-26(16-17-6-3-2-4-7-17)32(28,29)20-10-11-22(25)21(15-20)23(27)31-13-12-30-19-9-5-8-18(24)14-19/h2-11,14-15H,12-13,16H2,1H3
InChIKeyCGEWVXPGGHKEQH-UHFFFAOYSA-N
MW494.40 g/mol
LogP5.05
Rot. Bonds9

About 2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate

2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 16531783) has the molecular formula C23H21Cl2NO5S and a molecular weight of 494.40 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
PubChem CID16531783
Molecular FormulaC23H21Cl2NO5S
Molecular Weight494.40 g/mol
Exact Mass493.05
IUPAC Name2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCOc2cccc(Cl)c2)c1
InChIInChI=1S/C23H21Cl2NO5S/c1-26(16-17-6-3-2-4-7-17)32(28,29)20-10-11-22(25)21(15-20)23(27)31-13-12-30-19-9-5-8-18(24)14-19/h2-11,14-15H,12-13,16H2,1H3
InChIKeyCGEWVXPGGHKEQH-UHFFFAOYSA-N
XLogP5.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 55.05
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-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
N-benzyl-5-[benzyl(methyl)sulfamoyl]-2-chloro-N-methylbenzamide
CID 24539973
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
CID 39412489
(3-chlorophenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878758
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 2693479
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 27695690
N-(2-amino-2-oxo-1-phenylethyl)-5-[benzyl(methyl)sulfamoyl]-2-chlorobenzamide
CID 17425706
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 55318710
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2,5-dichlorobenzamide
CID 26899296
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577371
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 46792473
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (CID 16531783) is 2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCOc2cccc(Cl)c2)c1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is CGEWVXPGGHKEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO5S/c1-26(16-17-6-3-2-4-7-17)32(28,29)20-10-11-22(25)21(15-20)23(27)31-13-12-30-19-9-5-8-18(24)14-19/h2-11,14-15H,12-13,16H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 494.40 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 16531783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).