1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone

C20H20N2O4S2 — CID 90587487

IUPAC1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c23-19(13-27-20-21-17-10-4-5-11-18(17)26-20)22-12-6-7-15(22)14-28(24,25)16-8-2-1-3-9-16/h1-5,8-11,15H,6-7,12-14H2
InChIKeyDYJXLQUEEVEYRW-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.38
Rot. Bonds6

About 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone

1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone (PubChem CID 90587487) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
PubChem CID90587487
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c23-19(13-27-20-21-17-10-4-5-11-18(17)26-20)22-12-6-7-15(22)14-28(24,25)16-8-2-1-3-9-16/h1-5,8-11,15H,6-7,12-14H2
InChIKeyDYJXLQUEEVEYRW-UHFFFAOYSA-N
XLogP3.38
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 60574975
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17460219
[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
CID 97354966
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 90591510
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568356
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9361021
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006320
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006318
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone (CID 90587487) is 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone is O=C(CSc1nc2ccccc2o1)N1CCCC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone?
The InChIKey is DYJXLQUEEVEYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c23-19(13-27-20-21-17-10-4-5-11-18(17)26-20)22-12-6-7-15(22)14-28(24,25)16-8-2-1-3-9-16/h1-5,8-11,15H,6-7,12-14H2.
What are the key properties of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone?
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone has a molecular weight of 416.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 90587487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).