methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate

C18H20N2O9S2 — CID 4095161

IUPACmethyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NCC(=O)OC)cc2)cc1
InChIInChI=1S/C18H20N2O9S2/c1-27-17(21)11-19-30(23,24)15-7-3-13(4-8-15)29-14-5-9-16(10-6-14)31(25,26)20-12-18(22)28-2/h3-10,19-20H,11-12H2,1-2H3
InChIKeyZURPAXDCZXWXNO-UHFFFAOYSA-N
MW472.50 g/mol
LogP0.38
Rot. Bonds10

About methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate

methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate (PubChem CID 4095161) has the molecular formula C18H20N2O9S2 and a molecular weight of 472.50 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate
PubChem CID4095161
Molecular FormulaC18H20N2O9S2
Molecular Weight472.50 g/mol
Exact Mass472.06
IUPAC Namemethyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NCC(=O)OC)cc2)cc1
InChIInChI=1S/C18H20N2O9S2/c1-27-17(21)11-19-30(23,24)15-7-3-13(4-8-15)29-14-5-9-16(10-6-14)31(25,26)20-12-18(22)28-2/h3-10,19-20H,11-12H2,1-2H3
InChIKeyZURPAXDCZXWXNO-UHFFFAOYSA-N
XLogP0.38
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate (CID 4095161) is methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate?
The InChIKey is ZURPAXDCZXWXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O9S2/c1-27-17(21)11-19-30(23,24)15-7-3-13(4-8-15)29-14-5-9-16(10-6-14)31(25,26)20-12-18(22)28-2/h3-10,19-20H,11-12H2,1-2H3.
What are the key properties of methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate?
methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate has a molecular weight of 472.50 g/mol, XLogP of 0.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenoxy]phenyl]sulfonylamino]acetate is sourced from PubChem (CID 4095161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).