dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate

C13H18N2O6S — CID 170993543

IUPACdimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCS(=O)(=O)N(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C13H18N2O6S/c1-15(2)22(18,19)8-14-11-6-9(12(16)20-3)5-10(7-11)13(17)21-4/h5-7,14H,8H2,1-4H3
InChIKeyZWDVFNHSAXTHIK-UHFFFAOYSA-N
MW330.36 g/mol
LogP0.52
Rot. Bonds6

About dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate

dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate (PubChem CID 170993543) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate
PubChem CID170993543
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Namedimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCS(=O)(=O)N(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C13H18N2O6S/c1-15(2)22(18,19)8-14-11-6-9(12(16)20-3)5-10(7-11)13(17)21-4/h5-7,14H,8H2,1-4H3
InChIKeyZWDVFNHSAXTHIK-UHFFFAOYSA-N
XLogP0.52
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
CID 117097398
dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
CID 83084846
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
methyl 3-(methylsulfonylmethylamino)benzoate
CID 68947045
sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
CID 23674132
dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
CID 117097341
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid
CID 21429819
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate (CID 170993543) is dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NCS(=O)(=O)N(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate?
The InChIKey is ZWDVFNHSAXTHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-15(2)22(18,19)8-14-11-6-9(12(16)20-3)5-10(7-11)13(17)21-4/h5-7,14H,8H2,1-4H3.
What are the key properties of dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate has a molecular weight of 330.36 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 170993543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).