1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone

C12H11NO3S — CID 555792

IUPAC1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyHTMLKRFQINMFRA-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.93
Rot. Bonds3

About 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone

1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone (PubChem CID 555792) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone
PubChem CID555792
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyHTMLKRFQINMFRA-UHFFFAOYSA-N
XLogP1.93
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone (CID 555792) is 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone is CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone?
The InChIKey is HTMLKRFQINMFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone?
1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone has a molecular weight of 249.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 555792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).