[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate

C18H23NO7S2 — CID 55405353

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESO=C(CC1CCS(=O)(=O)C1)OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H23NO7S2/c20-17(12-26-18(21)11-14-7-10-27(22,23)13-14)15-3-5-16(6-4-15)28(24,25)19-8-1-2-9-19/h3-6,14H,1-2,7-13H2
InChIKeyWNZGHUXTCJGOFI-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.02
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 55405353) has the molecular formula C18H23NO7S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID55405353
Molecular FormulaC18H23NO7S2
Molecular Weight429.52 g/mol
Exact Mass429.09
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESO=C(CC1CCS(=O)(=O)C1)OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H23NO7S2/c20-17(12-26-18(21)11-14-7-10-27(22,23)13-14)15-3-5-16(6-4-15)28(24,25)19-8-1-2-9-19/h3-6,14H,1-2,7-13H2
InChIKeyWNZGHUXTCJGOFI-UHFFFAOYSA-N
XLogP1.02
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 9134794
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55404012
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55316963
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 9328428
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
(3R)-1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)thiolane-3-carboxamide
CID 9073816
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 35487813
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate (CID 55405353) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate is O=C(CC1CCS(=O)(=O)C1)OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is WNZGHUXTCJGOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S2/c20-17(12-26-18(21)11-14-7-10-27(22,23)13-14)15-3-5-16(6-4-15)28(24,25)19-8-1-2-9-19/h3-6,14H,1-2,7-13H2.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 429.52 g/mol, XLogP of 1.02, 7 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-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 55405353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).