2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone

C18H13F2NO3S — CID 69288601

IUPAC2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone
SMILESO=C(Cc1ccn(S(=O)(=O)c2ccccc2)c1)c1cccc(F)c1F
InChIInChI=1S/C18H13F2NO3S/c19-16-8-4-7-15(18(16)20)17(22)11-13-9-10-21(12-13)25(23,24)14-5-2-1-3-6-14/h1-10,12H,11H2
InChIKeyAAENFLMMKLPKOI-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.43
Rot. Bonds5

About 2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone

2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone (PubChem CID 69288601) has the molecular formula C18H13F2NO3S and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone
PubChem CID69288601
Molecular FormulaC18H13F2NO3S
Molecular Weight361.37 g/mol
Exact Mass361.06
IUPAC Name2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone
SMILESO=C(Cc1ccn(S(=O)(=O)c2ccccc2)c1)c1cccc(F)c1F
InChIInChI=1S/C18H13F2NO3S/c19-16-8-4-7-15(18(16)20)17(22)11-13-9-10-21(12-13)25(23,24)14-5-2-1-3-6-14/h1-10,12H,11H2
InChIKeyAAENFLMMKLPKOI-UHFFFAOYSA-N
XLogP3.43
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone?
The IUPAC name of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone (CID 69288601) is 2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone.
What is the SMILES notation for 2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone?
The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone is O=C(Cc1ccn(S(=O)(=O)c2ccccc2)c1)c1cccc(F)c1F.
What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone?
The InChIKey is AAENFLMMKLPKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3S/c19-16-8-4-7-15(18(16)20)17(22)11-13-9-10-21(12-13)25(23,24)14-5-2-1-3-6-14/h1-10,12H,11H2.
What are the key properties of 2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone?
2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone has a molecular weight of 361.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(2,3-difluorophenyl)ethanone is sourced from PubChem (CID 69288601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).