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

C28H25FN2O7S — CID 68864118

IUPACmethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate
SMILESC=Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(CC)c(OCCN2C(=O)c3ccccc3C2=O)c1C(=O)OC
InChIInChI=1S/C28H25FN2O7S/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/h5-13,16,30H,2,4,14-15H2,1,3H3
InChIKeyLCLLXSWFRAXTTM-UHFFFAOYSA-N
MW552.58 g/mol
LogP4.29
Rot. Bonds10

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

methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate (PubChem CID 68864118) has the molecular formula C28H25FN2O7S and a molecular weight of 552.58 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate
PubChem CID68864118
Molecular FormulaC28H25FN2O7S
Molecular Weight552.58 g/mol
Exact Mass552.14
IUPAC Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate
SMILESC=Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(CC)c(OCCN2C(=O)c3ccccc3C2=O)c1C(=O)OC
InChIInChI=1S/C28H25FN2O7S/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/h5-13,16,30H,2,4,14-15H2,1,3H3
InChIKeyLCLLXSWFRAXTTM-UHFFFAOYSA-N
XLogP4.29
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.29
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]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate?
The IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate (CID 68864118) is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate.
What is the SMILES notation for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate?
The canonical SMILES for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate is C=Cc1cc(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]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate?
The InChIKey is LCLLXSWFRAXTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O7S/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/h5-13,16,30H,2,4,14-15H2,1,3H3.
What are the key properties of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate?
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate has a molecular weight of 552.58 g/mol, XLogP of 4.29, 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]-6-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-3-ethylbenzoate is sourced from PubChem (CID 68864118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).