2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate

C17H17ClN2O7S — CID 32707326

IUPAC2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H17ClN2O7S/c1-19(2)28(24,25)14-6-4-13(5-7-14)26-9-10-27-17(21)15-8-3-12(20(22)23)11-16(15)18/h3-8,11H,9-10H2,1-2H3
InChIKeyUJAAEUMCOSQVSJ-UHFFFAOYSA-N
MW428.85 g/mol
LogP2.73
Rot. Bonds8

About 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate (PubChem CID 32707326) has the molecular formula C17H17ClN2O7S and a molecular weight of 428.85 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate
PubChem CID32707326
Molecular FormulaC17H17ClN2O7S
Molecular Weight428.85 g/mol
Exact Mass428.04
IUPAC Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H17ClN2O7S/c1-19(2)28(24,25)14-6-4-13(5-7-14)26-9-10-27-17(21)15-8-3-12(20(22)23)11-16(15)18/h3-8,11H,9-10H2,1-2H3
InChIKeyUJAAEUMCOSQVSJ-UHFFFAOYSA-N
XLogP2.73
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
CID 2616434
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
CID 39412489
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-amino-4-fluorobenzoate
CID 25486421
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate
CID 33077530
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 55318710
(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone
CID 134105179
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-fluoro-4-methylbenzoate
CID 9381384
2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
CID 16797112
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate?
The IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate (CID 32707326) is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate is CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate?
The InChIKey is UJAAEUMCOSQVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O7S/c1-19(2)28(24,25)14-6-4-13(5-7-14)26-9-10-27-17(21)15-8-3-12(20(22)23)11-16(15)18/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate?
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate has a molecular weight of 428.85 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 32707326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).