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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).