dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate

C18H18FNO7S — CID 90518567

IUPACdimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)CCOc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO7S/c1-25-17(21)12-3-8-15(18(22)26-2)16(11-12)20-28(23,24)10-9-27-14-6-4-13(19)5-7-14/h3-8,11,20H,9-10H2,1-2H3
InChIKeyYULDAXSBCLSIKD-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.22
Rot. Bonds8

About dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate

dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate (PubChem CID 90518567) has the molecular formula C18H18FNO7S and a molecular weight of 411.41 g/mol. Its IUPAC name is dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
PubChem CID90518567
Molecular FormulaC18H18FNO7S
Molecular Weight411.41 g/mol
Exact Mass411.08
IUPAC Namedimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)CCOc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO7S/c1-25-17(21)12-3-8-15(18(22)26-2)16(11-12)20-28(23,24)10-9-27-14-6-4-13(19)5-7-14/h3-8,11,20H,9-10H2,1-2H3
InChIKeyYULDAXSBCLSIKD-UHFFFAOYSA-N
XLogP2.22
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[2-(4-methoxyphenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
CID 90518370
3-[(5-fluoro-2-methoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 43716819
methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate
CID 88558706
2-(4-fluorophenoxy)-N-(3,4,5-trimethoxyphenyl)ethanesulfonamide
CID 110299951
N-[4-(cyclopropanecarbonyl)phenyl]-2-(4-fluorophenoxy)ethanesulfonamide
CID 110618586
methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate
CID 67529286
methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate
CID 43654298
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
2-(4-fluorophenoxy)-N-[2-(trifluoromethoxy)phenyl]ethanesulfonamide
CID 90518656
2-(4-fluorophenoxy)-N-(6-methoxy-3-pyridinyl)ethanesulfonamide
CID 110301907
methyl 4-[(2,4-difluorophenyl)sulfamoylmethyl]benzoate
CID 92681454
N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide
CID 90518616

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate (CID 90518567) is dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)CCOc2ccc(F)cc2)c1.
What is the InChIKey of dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate?
The InChIKey is YULDAXSBCLSIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO7S/c1-25-17(21)12-3-8-15(18(22)26-2)16(11-12)20-28(23,24)10-9-27-14-6-4-13(19)5-7-14/h3-8,11,20H,9-10H2,1-2H3.
What are the key properties of dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 90518567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).