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

C29H29FN2O7S — CID 68862761

IUPACmethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate
SMILESCCCc1cc(F)ccc1S(=O)(=O)Nc1ccc(CC)c(OCCN2C(=O)c3ccccc3C2=O)c1C(=O)OC
InChIInChI=1S/C29H29FN2O7S/c1-4-8-19-17-20(30)12-14-24(19)40(36,37)31-23-13-11-18(5-2)26(25(23)29(35)38-3)39-16-15-32-27(33)21-9-6-7-10-22(21)28(32)34/h6-7,9-14,17,31H,4-5,8,15-16H2,1-3H3
InChIKeyBHWAPZLCBAUQGG-UHFFFAOYSA-N
MW568.62 g/mol
LogP4.60
Rot. Bonds11

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

methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate (PubChem CID 68862761) has the molecular formula C29H29FN2O7S and a molecular weight of 568.62 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate
PubChem CID68862761
Molecular FormulaC29H29FN2O7S
Molecular Weight568.62 g/mol
Exact Mass568.17
IUPAC Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate
SMILESCCCc1cc(F)ccc1S(=O)(=O)Nc1ccc(CC)c(OCCN2C(=O)c3ccccc3C2=O)c1C(=O)OC
InChIInChI=1S/C29H29FN2O7S/c1-4-8-19-17-20(30)12-14-24(19)40(36,37)31-23-13-11-18(5-2)26(25(23)29(35)38-3)39-16-15-32-27(33)21-9-6-7-10-22(21)28(32)34/h6-7,9-14,17,31H,4-5,8,15-16H2,1-3H3
InChIKeyBHWAPZLCBAUQGG-UHFFFAOYSA-N
XLogP4.60
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 54.60
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-fluoro-2-propylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate (CID 68862761) is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate is CCCc1cc(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-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate?
The InChIKey is BHWAPZLCBAUQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O7S/c1-4-8-19-17-20(30)12-14-24(19)40(36,37)31-23-13-11-18(5-2)26(25(23)29(35)38-3)39-16-15-32-27(33)21-9-6-7-10-22(21)28(32)34/h6-7,9-14,17,31H,4-5,8,15-16H2,1-3H3.
What are the key properties of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate?
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethyl-6-[(4-fluoro-2-propylphenyl)sulfonylamino]benzoate has a molecular weight of 568.62 g/mol, XLogP of 4.60, 11 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-fluoro-2-propylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 68862761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).