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

C26H23FN2O7S — CID 68862196

IUPACmethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)OC)c1OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H23FN2O7S/c1-3-16-8-13-21(28-37(33,34)18-11-9-17(27)10-12-18)22(26(32)35-2)23(16)36-15-14-29-24(30)19-6-4-5-7-20(19)25(29)31/h4-13,28H,3,14-15H2,1-2H3
InChIKeyPSGPNXHOMGQSRH-UHFFFAOYSA-N
MW526.54 g/mol
LogP3.65
Rot. Bonds9

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

methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 68862196) has the molecular formula C26H23FN2O7S and a molecular weight of 526.54 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID68862196
Molecular FormulaC26H23FN2O7S
Molecular Weight526.54 g/mol
Exact Mass526.12
IUPAC Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)OC)c1OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H23FN2O7S/c1-3-16-8-13-21(28-37(33,34)18-11-9-17(27)10-12-18)22(26(32)35-2)23(16)36-15-14-29-24(30)19-6-4-5-7-20(19)25(29)31/h4-13,28H,3,14-15H2,1-2H3
InChIKeyPSGPNXHOMGQSRH-UHFFFAOYSA-N
XLogP3.65
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 53.65
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-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate (CID 68862196) is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate is CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)OC)c1OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is PSGPNXHOMGQSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O7S/c1-3-16-8-13-21(28-37(33,34)18-11-9-17(27)10-12-18)22(26(32)35-2)23(16)36-15-14-29-24(30)19-6-4-5-7-20(19)25(29)31/h4-13,28H,3,14-15H2,1-2H3.
What are the key properties of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate?
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 526.54 g/mol, XLogP of 3.65, 9 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-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 68862196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).