dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate

C19H19NO7S — CID 1292108

IUPACdimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C19H19NO7S/c1-26-18(22)14-8-9-15(19(23)27-2)16(10-14)20-17(21)12-28(24,25)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,21)
InChIKeyNKGJGUHFBAASRG-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.81
Rot. Bonds7

About dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate (PubChem CID 1292108) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate
PubChem CID1292108
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Namedimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C19H19NO7S/c1-26-18(22)14-8-9-15(19(23)27-2)16(10-14)20-17(21)12-28(24,25)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,21)
InChIKeyNKGJGUHFBAASRG-UHFFFAOYSA-N
XLogP1.81
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate (CID 1292108) is dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is NKGJGUHFBAASRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-26-18(22)14-8-9-15(19(23)27-2)16(10-14)20-17(21)12-28(24,25)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,21).
What are the key properties of dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 405.43 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-benzylsulfonylacetyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1292108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).