1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone

C14H14FNO3S — CID 103740941

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone
SMILESCc1cc(C(=O)CS(=O)(=O)c2cccc(F)c2)c(C)[nH]1
InChIInChI=1S/C14H14FNO3S/c1-9-6-13(10(2)16-9)14(17)8-20(18,19)12-5-3-4-11(15)7-12/h3-7,16H,8H2,1-2H3
InChIKeyNDODMGGOBAYCLP-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.43
Rot. Bonds4

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone (PubChem CID 103740941) has the molecular formula C14H14FNO3S and a molecular weight of 295.33 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone
PubChem CID103740941
Molecular FormulaC14H14FNO3S
Molecular Weight295.33 g/mol
Exact Mass295.07
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone
SMILESCc1cc(C(=O)CS(=O)(=O)c2cccc(F)c2)c(C)[nH]1
InChIInChI=1S/C14H14FNO3S/c1-9-6-13(10(2)16-9)14(17)8-20(18,19)12-5-3-4-11(15)7-12/h3-7,16H,8H2,1-2H3
InChIKeyNDODMGGOBAYCLP-UHFFFAOYSA-N
XLogP2.43
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(E)-3-fluoro-2-[(3-fluorophenyl)sulfonylmethyl]prop-2-en-1-amine
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1-(2,5-dimethylthiophen-3-yl)-2-(3-methoxyphenyl)sulfonylethanone
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1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(N-methylanilino)ethanone
CID 43794443
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 110809743
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
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2-(benzenesulfonyl)-1-(2-fluorophenyl)ethanone
CID 62917039
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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone (CID 103740941) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone is Cc1cc(C(=O)CS(=O)(=O)c2cccc(F)c2)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone?
The InChIKey is NDODMGGOBAYCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-9-6-13(10(2)16-9)14(17)8-20(18,19)12-5-3-4-11(15)7-12/h3-7,16H,8H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone has a molecular weight of 295.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-fluorophenyl)sulfonylethanone is sourced from PubChem (CID 103740941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).