2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone

C18H25NO5S — CID 11748930

IUPAC2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)N1CCC[C@H]1COC1CCCCO1
InChIInChI=1S/C18H25NO5S/c20-17(14-25(21,22)16-8-2-1-3-9-16)19-11-6-7-15(19)13-24-18-10-4-5-12-23-18/h1-3,8-9,15,18H,4-7,10-14H2/t15-,18?/m0/s1
InChIKeyDFXJXXZHHJRJNU-BUSXIPJBSA-N
MW367.47 g/mol
LogP1.99
Rot. Bonds6

About 2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone

2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 11748930) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID11748930
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)N1CCC[C@H]1COC1CCCCO1
InChIInChI=1S/C18H25NO5S/c20-17(14-25(21,22)16-8-2-1-3-9-16)19-11-6-7-15(19)13-24-18-10-4-5-12-23-18/h1-3,8-9,15,18H,4-7,10-14H2/t15-,18?/m0/s1
InChIKeyDFXJXXZHHJRJNU-BUSXIPJBSA-N
XLogP1.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane
CID 11823524
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 90587464
tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate
CID 7157076
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one
CID 110312366
2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 58395167
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 97417120
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
[(2R)-oxolan-2-yl]-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 96534714
2-[2-[(2S)-1-[2-(benzenesulfonyl)acetyl]pyrrolidin-2-yl]ethyl]-N'-methyl-1H-indole-6-carboximidamide
CID 70111807
2-(benzenesulfonylmethyl)-1,3-dioxepane
CID 102377373

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone (CID 11748930) is 2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone is O=C(CS(=O)(=O)c1ccccc1)N1CCC[C@H]1COC1CCCCO1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is DFXJXXZHHJRJNU-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H25NO5S/c20-17(14-25(21,22)16-8-2-1-3-9-16)19-11-6-7-15(19)13-24-18-10-4-5-12-23-18/h1-3,8-9,15,18H,4-7,10-14H2/t15-,18?/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 11748930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).