methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate

C13H17ClN2O5S — CID 51107276

IUPACmethyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C13H17ClN2O5S/c1-15(2)12(17)8-16(3)22(19,20)11-6-5-9(7-10(11)14)13(18)21-4/h5-7H,8H2,1-4H3
InChIKeyHMGFBSIHMJILAS-UHFFFAOYSA-N
MW348.81 g/mol
LogP0.84
Rot. Bonds5

About methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate

methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate (PubChem CID 51107276) has the molecular formula C13H17ClN2O5S and a molecular weight of 348.81 g/mol. Its IUPAC name is methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
PubChem CID51107276
Molecular FormulaC13H17ClN2O5S
Molecular Weight348.81 g/mol
Exact Mass348.05
IUPAC Namemethyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C13H17ClN2O5S/c1-15(2)12(17)8-16(3)22(19,20)11-6-5-9(7-10(11)14)13(18)21-4/h5-7H,8H2,1-4H3
InChIKeyHMGFBSIHMJILAS-UHFFFAOYSA-N
XLogP0.84
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate
CID 51107312
methyl 4-chloro-2-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51107275
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
CID 119982722
methyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]acetate
CID 39965306
methyl 2-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51169901
methyl 4-chloro-3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 30872480
methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
CID 94813167
methyl 3-chloro-4-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973152
methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 38039964
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 32945132
2-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 31777079

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate (CID 51107276) is methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate?
The InChIKey is HMGFBSIHMJILAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5S/c1-15(2)12(17)8-16(3)22(19,20)11-6-5-9(7-10(11)14)13(18)21-4/h5-7H,8H2,1-4H3.
What are the key properties of methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate?
methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate has a molecular weight of 348.81 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate is sourced from PubChem (CID 51107276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).