1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole

C18H16FNO2S — CID 66925091

IUPAC1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole
SMILESCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C18H16FNO2S/c1-13-12-18(15-8-10-16(19)11-9-15)20(14(13)2)23(21,22)17-6-4-3-5-7-17/h3-12H,1-2H3
InChIKeyVMMOCBONFGTLTO-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.15
Rot. Bonds3

About 1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole

1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole (PubChem CID 66925091) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole
PubChem CID66925091
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole
SMILESCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C18H16FNO2S/c1-13-12-18(15-8-10-16(19)11-9-15)20(14(13)2)23(21,22)17-6-4-3-5-7-17/h3-12H,1-2H3
InChIKeyVMMOCBONFGTLTO-UHFFFAOYSA-N
XLogP4.15
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole?
The IUPAC name of 1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole (CID 66925091) is 1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole?
The canonical SMILES for 1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole is Cc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of 1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole?
The InChIKey is VMMOCBONFGTLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-13-12-18(15-8-10-16(19)11-9-15)20(14(13)2)23(21,22)17-6-4-3-5-7-17/h3-12H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole?
1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole has a molecular weight of 329.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(4-fluorophenyl)-2,3-dimethylpyrrole is sourced from PubChem (CID 66925091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).