methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate

C17H17NO6S — CID 632437

IUPACmethyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C17H17NO6S/c1-3-24-17(20)12-7-9-14(10-8-12)18-25(21,22)15-6-4-5-13(11-15)16(19)23-2/h4-11,18H,3H2,1-2H3
InChIKeyIZJRAAHPSXXDCK-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.45
Rot. Bonds6

About methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate

methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate (PubChem CID 632437) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate
PubChem CID632437
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C17H17NO6S/c1-3-24-17(20)12-7-9-14(10-8-12)18-25(21,22)15-6-4-5-13(11-15)16(19)23-2/h4-11,18H,3H2,1-2H3
InChIKeyIZJRAAHPSXXDCK-UHFFFAOYSA-N
XLogP2.45
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate (CID 632437) is methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate?
The InChIKey is IZJRAAHPSXXDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-3-24-17(20)12-7-9-14(10-8-12)18-25(21,22)15-6-4-5-13(11-15)16(19)23-2/h4-11,18H,3H2,1-2H3.
What are the key properties of methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate?
methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate has a molecular weight of 363.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 632437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).