methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate

C17H18FNO6S2 — CID 71866481

IUPACmethyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO6S2/c1-25-17(20)14-4-2-13(3-5-14)12-19-27(23,24)11-10-26(21,22)16-8-6-15(18)7-9-16/h2-9,19H,10-12H2,1H3
InChIKeyWHANBVZTCNIEFP-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.51
Rot. Bonds8

About methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate

methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate (PubChem CID 71866481) has the molecular formula C17H18FNO6S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate
PubChem CID71866481
Molecular FormulaC17H18FNO6S2
Molecular Weight415.46 g/mol
Exact Mass415.06
IUPAC Namemethyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO6S2/c1-25-17(20)14-4-2-13(3-5-14)12-19-27(23,24)11-10-26(21,22)16-8-6-15(18)7-9-16/h2-9,19H,10-12H2,1H3
InChIKeyWHANBVZTCNIEFP-UHFFFAOYSA-N
XLogP1.51
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate (CID 71866481) is methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate is COC(=O)c1ccc(CNS(=O)(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate?
The InChIKey is WHANBVZTCNIEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO6S2/c1-25-17(20)14-4-2-13(3-5-14)12-19-27(23,24)11-10-26(21,22)16-8-6-15(18)7-9-16/h2-9,19H,10-12H2,1H3.
What are the key properties of methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate?
methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate has a molecular weight of 415.46 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate is sourced from PubChem (CID 71866481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).