2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone

C20H21FNO3S+ — CID 10972484

IUPAC2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)C[N+]2=C(Cc3ccc(F)cc3)CCC2)cc1
InChIInChI=1S/C20H21FNO3S/c1-26(24,25)19-10-6-16(7-11-19)20(23)14-22-12-2-3-18(22)13-15-4-8-17(21)9-5-15/h4-11H,2-3,12-14H2,1H3/q+1
InChIKeyZNLLFJMTVPZBIS-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.90
Rot. Bonds6

About 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone

2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 10972484) has the molecular formula C20H21FNO3S+ and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
PubChem CID10972484
Molecular FormulaC20H21FNO3S+
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)C[N+]2=C(Cc3ccc(F)cc3)CCC2)cc1
InChIInChI=1S/C20H21FNO3S/c1-26(24,25)19-10-6-16(7-11-19)20(23)14-22-12-2-3-18(22)13-15-4-8-17(21)9-5-15/h4-11H,2-3,12-14H2,1H3/q+1
InChIKeyZNLLFJMTVPZBIS-UHFFFAOYSA-N
XLogP2.90
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
CID 11730391
2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 10895399
2-(4-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007898
2-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736591
2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
CID 51072855
2-(2,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11370314
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 78853832
2-(2-bromo-5-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 114968196
1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide
CID 11647343
2-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736597
(2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 43337472
(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone (CID 10972484) is 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(C(=O)C[N+]2=C(Cc3ccc(F)cc3)CCC2)cc1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is ZNLLFJMTVPZBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FNO3S/c1-26(24,25)19-10-6-16(7-11-19)20(23)14-22-12-2-3-18(22)13-15-4-8-17(21)9-5-15/h4-11H,2-3,12-14H2,1H3/q+1.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone?
2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 374.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 10972484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).