diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate

C23H25NO9S — CID 4598629

IUPACdiethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)cc(C(=O)N(c2cccc(C(=O)OCC)c2)S(C)(=O)=O)c1
InChIInChI=1S/C23H25NO9S/c1-5-31-21(26)15-9-8-10-19(14-15)24(34(4,29)30)20(25)16-11-17(22(27)32-6-2)13-18(12-16)23(28)33-7-3/h8-14H,5-7H2,1-4H3
InChIKeyQYMROEJJLYHHII-UHFFFAOYSA-N
MW491.52 g/mol
LogP2.82
Rot. Bonds9

About diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate

diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate (PubChem CID 4598629) has the molecular formula C23H25NO9S and a molecular weight of 491.52 g/mol. Its IUPAC name is diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
PubChem CID4598629
Molecular FormulaC23H25NO9S
Molecular Weight491.52 g/mol
Exact Mass491.13
IUPAC Namediethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)cc(C(=O)N(c2cccc(C(=O)OCC)c2)S(C)(=O)=O)c1
InChIInChI=1S/C23H25NO9S/c1-5-31-21(26)15-9-8-10-19(14-15)24(34(4,29)30)20(25)16-11-17(22(27)32-6-2)13-18(12-16)23(28)33-7-3/h8-14H,5-7H2,1-4H3
InChIKeyQYMROEJJLYHHII-UHFFFAOYSA-N
XLogP2.82
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate
CID 3727396
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[[2-(2-methoxyphenyl)acetyl]-methylsulfonylamino]benzoate
CID 74224124
ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate
CID 5019901
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
ethyl 3-[3-(3-methylindol-1-yl)propanoyl-methylsulfonylamino]benzoate
CID 5019895
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-[bis(2-hydroxypropyl)amino]benzoate
CID 101317489
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100551805
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 127243598

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate (CID 4598629) is diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)cc(C(=O)N(c2cccc(C(=O)OCC)c2)S(C)(=O)=O)c1.
What is the InChIKey of diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate?
The InChIKey is QYMROEJJLYHHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO9S/c1-5-31-21(26)15-9-8-10-19(14-15)24(34(4,29)30)20(25)16-11-17(22(27)32-6-2)13-18(12-16)23(28)33-7-3/h8-14H,5-7H2,1-4H3.
What are the key properties of diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate?
diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate has a molecular weight of 491.52 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4598629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).