[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C20H22ClNO6S — CID 2524474

IUPAC[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1
InChIInChI=1S/C20H22ClNO6S/c1-5-27-15-8-6-14(7-9-15)19(23)13(2)28-20(24)17-12-16(10-11-18(17)21)29(25,26)22(3)4/h6-13H,5H2,1-4H3/t13-/m1/s1
InChIKeyXTUFXICSMBTXCI-CYBMUJFWSA-N
MW439.92 g/mol
LogP3.42
Rot. Bonds8

About [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 2524474) has the molecular formula C20H22ClNO6S and a molecular weight of 439.92 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID2524474
Molecular FormulaC20H22ClNO6S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1
InChIInChI=1S/C20H22ClNO6S/c1-5-27-15-8-6-14(7-9-15)19(23)13(2)28-20(24)17-12-16(10-11-18(17)21)29(25,26)22(3)4/h6-13H,5H2,1-4H3/t13-/m1/s1
InChIKeyXTUFXICSMBTXCI-CYBMUJFWSA-N
XLogP3.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976204
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16560508
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7765037
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742
[1-(dimethylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 55390184
1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 46792457
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666906
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975012
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585592
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 2524474) is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate is CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is XTUFXICSMBTXCI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22ClNO6S/c1-5-27-15-8-6-14(7-9-15)19(23)13(2)28-20(24)17-12-16(10-11-18(17)21)29(25,26)22(3)4/h6-13H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 439.92 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2524474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).