[1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate

C18H20N4O5S — CID 139716807

IUPAC[1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(CCn2ccnc2N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C18H20N4O5S/c1-28(25,26)27-13-6-8-20(12-13)10-11-21-9-7-19-18(21)22-16(23)14-4-2-3-5-15(14)17(22)24/h2-5,7,9,13H,6,8,10-12H2,1H3
InChIKeyIECDAEBBCWJXCA-UHFFFAOYSA-N
MW404.45 g/mol
LogP0.73
Rot. Bonds6

About [1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate

[1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate (PubChem CID 139716807) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is [1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate
PubChem CID139716807
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name[1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(CCn2ccnc2N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C18H20N4O5S/c1-28(25,26)27-13-6-8-20(12-13)10-11-21-9-7-19-18(21)22-16(23)14-4-2-3-5-15(14)17(22)24/h2-5,7,9,13H,6,8,10-12H2,1H3
InChIKeyIECDAEBBCWJXCA-UHFFFAOYSA-N
XLogP0.73
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate (CID 139716807) is [1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CCN(CCn2ccnc2N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of [1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate?
The InChIKey is IECDAEBBCWJXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-28(25,26)27-13-6-8-20(12-13)10-11-21-9-7-19-18(21)22-16(23)14-4-2-3-5-15(14)17(22)24/h2-5,7,9,13H,6,8,10-12H2,1H3.
What are the key properties of [1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate?
[1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate has a molecular weight of 404.45 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 139716807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).