methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate

C17H18N2O6S — CID 1149716

IUPACmethyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18N2O6S/c1-12-3-7-14(8-4-12)25-11-16(20)18-19-26(22,23)15-9-5-13(6-10-15)17(21)24-2/h3-10,19H,11H2,1-2H3,(H,18,20)
InChIKeyVQZADKGQDHQSCT-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.17
Rot. Bonds7

About methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate

methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate (PubChem CID 1149716) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate
PubChem CID1149716
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Namemethyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18N2O6S/c1-12-3-7-14(8-4-12)25-11-16(20)18-19-26(22,23)15-9-5-13(6-10-15)17(21)24-2/h3-10,19H,11H2,1-2H3,(H,18,20)
InChIKeyVQZADKGQDHQSCT-UHFFFAOYSA-N
XLogP1.17
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate (CID 1149716) is methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate?
The InChIKey is VQZADKGQDHQSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-12-3-7-14(8-4-12)25-11-16(20)18-19-26(22,23)15-9-5-13(6-10-15)17(21)24-2/h3-10,19H,11H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate?
methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate has a molecular weight of 378.41 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(4-methylphenoxy)acetyl]amino]sulfamoyl]benzoate is sourced from PubChem (CID 1149716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).