[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H19NO7S — CID 2549681

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1=COCCO1
InChIInChI=1S/C17H19NO7S/c19-15(11-25-17(20)16-12-23-9-10-24-16)13-3-5-14(6-4-13)26(21,22)18-7-1-2-8-18/h3-6,12H,1-2,7-11H2
InChIKeyFVPNEFVHFAHVOC-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.09
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2549681) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2549681
Molecular FormulaC17H19NO7S
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1=COCCO1
InChIInChI=1S/C17H19NO7S/c19-15(11-25-17(20)16-12-23-9-10-24-16)13-3-5-14(6-4-13)26(21,22)18-7-1-2-8-18/h3-6,12H,1-2,7-11H2
InChIKeyFVPNEFVHFAHVOC-UHFFFAOYSA-N
XLogP1.09
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2549681) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1=COCCO1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is FVPNEFVHFAHVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7S/c19-15(11-25-17(20)16-12-23-9-10-24-16)13-3-5-14(6-4-13)26(21,22)18-7-1-2-8-18/h3-6,12H,1-2,7-11H2.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2549681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).