[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate

C18H19ClN2O5S — CID 4097006

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-12-4-9-15(27(24,25)21(2)3)10-16(12)20-17(22)11-26-18(23)13-5-7-14(19)8-6-13/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyINPYZKOGLLGRCY-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.69
Rot. Bonds6

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate (PubChem CID 4097006) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate
PubChem CID4097006
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-12-4-9-15(27(24,25)21(2)3)10-16(12)20-17(22)11-26-18(23)13-5-7-14(19)8-6-13/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyINPYZKOGLLGRCY-UHFFFAOYSA-N
XLogP2.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3992685
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
(2-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2122384
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
[2-(methylamino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2365514
(2-Amino-2-oxoethyl) 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 2376707
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2427626
[2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2431124
[2-(5-Chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432862

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate (CID 4097006) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is INPYZKOGLLGRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-12-4-9-15(27(24,25)21(2)3)10-16(12)20-17(22)11-26-18(23)13-5-7-14(19)8-6-13/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 410.88 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 4097006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).