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

C18H21NO7S — CID 8850598

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1=COCCO1
InChIInChI=1S/C18H21NO7S/c20-16(12-26-18(21)17-13-24-10-11-25-17)14-4-6-15(7-5-14)27(22,23)19-8-2-1-3-9-19/h4-7,13H,1-3,8-12H2
InChIKeyJLJSHOJKLWRZMH-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.48
Rot. Bonds6

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

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 8850598) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID8850598
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1=COCCO1
InChIInChI=1S/C18H21NO7S/c20-16(12-26-18(21)17-13-24-10-11-25-17)14-4-6-15(7-5-14)27(22,23)19-8-2-1-3-9-19/h4-7,13H,1-3,8-12H2
InChIKeyJLJSHOJKLWRZMH-UHFFFAOYSA-N
XLogP1.48
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
N-(4-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 2314955
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dichlorobenzoate
CID 2645596
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 30990173
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] benzoate
CID 7868503
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554263
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 8850598) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1=COCCO1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is JLJSHOJKLWRZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7S/c20-16(12-26-18(21)17-13-24-10-11-25-17)14-4-6-15(7-5-14)27(22,23)19-8-2-1-3-9-19/h4-7,13H,1-3,8-12H2.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 1.48, 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-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 8850598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).