2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone

C12H11NO3S — CID 47111494

IUPAC2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)c1ccc[nH]1
InChIInChI=1S/C12H11NO3S/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10/h1-8,13H,9H2
InChIKeyIVHBFKZYAUEKST-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.67
Rot. Bonds4

About 2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone

2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 47111494) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone
PubChem CID47111494
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)c1ccc[nH]1
InChIInChI=1S/C12H11NO3S/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10/h1-8,13H,9H2
InChIKeyIVHBFKZYAUEKST-UHFFFAOYSA-N
XLogP1.67
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)-1-(2-fluorophenyl)ethanone
CID 62917039
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
CID 175573425
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
(115N)1H-pyrrole-2-carboxylic acid
CID 58083588
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061559
N-methyl-N-[4-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]phenyl]benzenesulfonamide
CID 4825814
2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
1-(benzenesulfonyl)-3-chloropropan-2-one
CID 555621
N'-[1-(1H-pyrrol-2-yl)ethenyl]benzenesulfonohydrazide
CID 2692695
2-(benzenesulfonyl)-1-(3-bromophenyl)ethanone
CID 62917038
1-(benzenesulfonyl)but-3-en-2-one
CID 15267268

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone (CID 47111494) is 2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone is O=C(CS(=O)(=O)c1ccccc1)c1ccc[nH]1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is IVHBFKZYAUEKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10/h1-8,13H,9H2.
What are the key properties of 2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone?
2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 249.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 47111494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).