methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate

C28H27FN2O7S — CID 68865518

IUPACmethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate
SMILESCCc1cc(F)ccc1S(=O)(=O)Nc1ccc(CC)c(OCCN2C(=O)c3ccccc3C2=O)c1C(=O)OC
InChIInChI=1S/C28H27FN2O7S/c1-4-17-10-12-22(30-39(35,36)23-13-11-19(29)16-18(23)5-2)24(28(34)37-3)25(17)38-15-14-31-26(32)20-8-6-7-9-21(20)27(31)33/h6-13,16,30H,4-5,14-15H2,1-3H3
InChIKeyZVLLIRWWQUSRKS-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.21
Rot. Bonds10

About methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate

methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 68865518) has the molecular formula C28H27FN2O7S and a molecular weight of 554.60 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate
PubChem CID68865518
Molecular FormulaC28H27FN2O7S
Molecular Weight554.60 g/mol
Exact Mass554.15
IUPAC Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate
SMILESCCc1cc(F)ccc1S(=O)(=O)Nc1ccc(CC)c(OCCN2C(=O)c3ccccc3C2=O)c1C(=O)OC
InChIInChI=1S/C28H27FN2O7S/c1-4-17-10-12-22(30-39(35,36)23-13-11-19(29)16-18(23)5-2)24(28(34)37-3)25(17)38-15-14-31-26(32)20-8-6-7-9-21(20)27(31)33/h6-13,16,30H,4-5,14-15H2,1-3H3
InChIKeyZVLLIRWWQUSRKS-UHFFFAOYSA-N
XLogP4.21
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate (CID 68865518) is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate is CCc1cc(F)ccc1S(=O)(=O)Nc1ccc(CC)c(OCCN2C(=O)c3ccccc3C2=O)c1C(=O)OC.
What is the InChIKey of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is ZVLLIRWWQUSRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O7S/c1-4-17-10-12-22(30-39(35,36)23-13-11-19(29)16-18(23)5-2)24(28(34)37-3)25(17)38-15-14-31-26(32)20-8-6-7-9-21(20)27(31)33/h6-13,16,30H,4-5,14-15H2,1-3H3.
What are the key properties of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate?
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 554.60 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(2-ethyl-4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 68865518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).