2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone

C20H22NO3S+ — CID 10895399

IUPAC2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)C[N+]2=C(Cc3ccccc3)CCC2)cc1
InChIInChI=1S/C20H22NO3S/c1-25(23,24)19-11-9-17(10-12-19)20(22)15-21-13-5-8-18(21)14-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3/q+1
InChIKeySNJLAZDMTDWXSX-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.76
Rot. Bonds6

About 2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone

2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 10895399) has the molecular formula C20H22NO3S+ and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone
PubChem CID10895399
Molecular FormulaC20H22NO3S+
Molecular Weight356.47 g/mol
Exact Mass356.13
IUPAC Name2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)C[N+]2=C(Cc3ccccc3)CCC2)cc1
InChIInChI=1S/C20H22NO3S/c1-25(23,24)19-11-9-17(10-12-19)20(22)15-21-13-5-8-18(21)14-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3/q+1
InChIKeySNJLAZDMTDWXSX-UHFFFAOYSA-N
XLogP2.76
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.76
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-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
CID 10972484
2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
CID 11730391
1-(4-methylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)ethanone bromide
CID 11647343
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
1-(4-methylsulfonylphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732397
2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
CID 4607170
2-(dimethylamino)-1-(4-methylsulfonylphenyl)ethanone
CID 170896030
(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338
cyclohexene;1-methylsulfonyl-4-phenylbenzene
CID 68567759
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione
CID 153072787

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone (CID 10895399) is 2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(C(=O)C[N+]2=C(Cc3ccccc3)CCC2)cc1.
What is the InChIKey of 2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is SNJLAZDMTDWXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO3S/c1-25(23,24)19-11-9-17(10-12-19)20(22)15-21-13-5-8-18(21)14-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3/q+1.
What are the key properties of 2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone?
2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 356.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 10895399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).