3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one

C14H16FNO5S — CID 102326069

IUPAC3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCC(CC(=O)N1CCOC1=O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16FNO5S/c1-10(9-12(17)16-7-8-21-14(16)18)13(15)22(19,20)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyUUFVYDCEEJDUEW-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.76
Rot. Bonds5

About 3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one

3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one (PubChem CID 102326069) has the molecular formula C14H16FNO5S and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
PubChem CID102326069
Molecular FormulaC14H16FNO5S
Molecular Weight329.35 g/mol
Exact Mass329.07
IUPAC Name3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCC(CC(=O)N1CCOC1=O)C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16FNO5S/c1-10(9-12(17)16-7-8-21-14(16)18)13(15)22(19,20)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyUUFVYDCEEJDUEW-UHFFFAOYSA-N
XLogP1.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(Phenylsulfonyl)ethyl]-1,3-oxazolan-2-one
CID 3648605
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
(4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135062501
tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979798
tert-butyl (4S)-4-[(S)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979799
Ethyl 2-((phenylsulfonyl)methyl)pyrrolidine-1-carboxylate
CID 71805871
methyl [(S)-1-[3-(phenylsulfonyl)propionyl]-3-pyrrolidinylthio]acetate
CID 99982186
8-[3-(4-Fluorophenyl)sulfonylpropyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decane-2,4-dione
CID 297089
3-(benzenesulfonyl)-1-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 100089280
(S)-tert-Butyl 3-((4-fluorophenyl)sulfonyl)pyrrolidine-1-carboxylate
CID 60137903
(R)-tert-Butyl 3-((4-fluorophenyl)sulfonyl)pyrrolidine-1-carboxylate
CID 66569647
Tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate
CID 66815419

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one (CID 102326069) is 3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one is CC(CC(=O)N1CCOC1=O)C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is UUFVYDCEEJDUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5S/c1-10(9-12(17)16-7-8-21-14(16)18)13(15)22(19,20)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3.
What are the key properties of 3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one?
3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 329.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)-4-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102326069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).