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

C17H15FN2O7S — CID 26980523

IUPACdimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NNC(=O)c2ccccc2F)c1
InChIInChI=1S/C17H15FN2O7S/c1-26-16(22)10-7-8-12(17(23)27-2)14(9-10)28(24,25)20-19-15(21)11-5-3-4-6-13(11)18/h3-9,20H,1-2H3,(H,19,21)
InChIKeyIVXILVHVYJLMMF-UHFFFAOYSA-N
MW410.38 g/mol
LogP1.02
Rot. Bonds6

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

dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 26980523) has the molecular formula C17H15FN2O7S and a molecular weight of 410.38 g/mol. Its IUPAC name is dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
PubChem CID26980523
Molecular FormulaC17H15FN2O7S
Molecular Weight410.38 g/mol
Exact Mass410.06
IUPAC Namedimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NNC(=O)c2ccccc2F)c1
InChIInChI=1S/C17H15FN2O7S/c1-26-16(22)10-7-8-12(17(23)27-2)14(9-10)28(24,25)20-19-15(21)11-5-3-4-6-13(11)18/h3-9,20H,1-2H3,(H,19,21)
InChIKeyIVXILVHVYJLMMF-UHFFFAOYSA-N
XLogP1.02
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(methylsulfonamidomethyl)-2-sulfamoylbenzoate
CID 17937780
Methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate
CID 155514181
3-(ethoxymethyl)-N'-(2-fluorophenyl)sulfonyl-5-methylbenzohydrazide
CID 155545923
N'-(benzenesulfonyl)-5-(ethoxymethyl)-2-fluoro-3-methylbenzohydrazide
CID 155555983
Methyl 2-[(benzoylamino)sulfonyl]benzoate
CID 753816
2-fluoro-N'-[3-(methoxymethyl)phenyl]sulfonyl-3-methyl-5-phenylbenzohydrazide
CID 177865454
Methyl 3-[(2-fluorobenzoyl)sulfamoyl]benzoate
CID 53586948
Dimethyl 2-[(3-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 17493605
Methyl 4-[[(2-fluorobenzoyl)amino]carbamoyl]benzoate
CID 9402667
Methyl 4-((4-fluorophenylsulfonamido)methyl)benzoate
CID 60466829
Ethyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoate
CID 60580715
2-[(4-Fluorophenyl)methylsulfamoyl]benzoic acid methyl ester
CID 67044384

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate (CID 26980523) is dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NNC(=O)c2ccccc2F)c1.
What is the InChIKey of dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is IVXILVHVYJLMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O7S/c1-26-16(22)10-7-8-12(17(23)27-2)14(9-10)28(24,25)20-19-15(21)11-5-3-4-6-13(11)18/h3-9,20H,1-2H3,(H,19,21).
What are the key properties of dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 410.38 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2-fluorobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 26980523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).