dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate

C19H18N2O9S — CID 55312802

IUPACdimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H18N2O9S/c1-28-17(23)12-7-13(18(24)29-2)9-14(8-12)21-16(22)10-30-19(25)11-3-5-15(6-4-11)31(20,26)27/h3-9H,10H2,1-2H3,(H,21,22)(H2,20,26,27)
InChIKeyFVCXDHCJVLEVFB-UHFFFAOYSA-N
MW450.43 g/mol
LogP0.70
Rot. Bonds7

About dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55312802) has the molecular formula C19H18N2O9S and a molecular weight of 450.43 g/mol. Its IUPAC name is dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
PubChem CID55312802
Molecular FormulaC19H18N2O9S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Namedimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H18N2O9S/c1-28-17(23)12-7-13(18(24)29-2)9-14(8-12)21-16(22)10-30-19(25)11-3-5-15(6-4-11)31(20,26)27/h3-9H,10H2,1-2H3,(H,21,22)(H2,20,26,27)
InChIKeyFVCXDHCJVLEVFB-UHFFFAOYSA-N
XLogP0.70
TPSA168.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-ethoxybenzoate
CID 2563718
4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296675
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7522974
dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 29458941
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312844
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
ethyl 4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]benzoate
CID 38924617
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate (CID 55312802) is dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is FVCXDHCJVLEVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O9S/c1-28-17(23)12-7-13(18(24)29-2)9-14(8-12)21-16(22)10-30-19(25)11-3-5-15(6-4-11)31(20,26)27/h3-9H,10H2,1-2H3,(H,21,22)(H2,20,26,27).
What are the key properties of dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 450.43 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55312802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).