3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one

C12H15NO4S — CID 10801917

IUPAC3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one
SMILESCCC(N1CCOC1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-2-11(13-8-9-17-12(13)14)18(15,16)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyOQUQLMSTLJMNHB-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.65
Rot. Bonds4

About 3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one

3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one (PubChem CID 10801917) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one
PubChem CID10801917
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one
SMILESCCC(N1CCOC1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-2-11(13-8-9-17-12(13)14)18(15,16)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyOQUQLMSTLJMNHB-UHFFFAOYSA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-{1-[(4-Methylphenyl)sulfonyl]propyl}-1,3-oxazolan-2-one
CID 3636890
3-[1-(Phenylsulfonyl)ethyl]-1,3-oxazolan-2-one
CID 3648605
3-[2-(3-Bromophenyl)sulfonylethyl]-1,3-oxazolidin-2-one
CID 72023975
3-[2-(3-Chlorophenyl)sulfonylethyl]-1,3-oxazolidin-2-one
CID 72024997
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
(S)-tert-Butyl 3-((4-fluorophenyl)sulfonyl)pyrrolidine-1-carboxylate
CID 60137903
(R)-tert-Butyl 3-((4-fluorophenyl)sulfonyl)pyrrolidine-1-carboxylate
CID 66569647
(S)-4-[2-(4-fluoro-phenylsulfonyl)-ethyl]-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 67177216
Tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67177218

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one (CID 10801917) is 3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one is CCC(N1CCOC1=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one?
The InChIKey is OQUQLMSTLJMNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-11(13-8-9-17-12(13)14)18(15,16)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one?
3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one has a molecular weight of 269.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)propyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10801917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).