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

C20H21ClNO3S+ — CID 11730391

IUPAC2-[5-[(4-chlorophenyl)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(Cl)cc3)CCC2)cc1
InChIInChI=1S/C20H21ClNO3S/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
InChIKeyRFKAKDALWKRVIU-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.42
Rot. Bonds6

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

2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 11730391) has the molecular formula C20H21ClNO3S+ and a molecular weight of 390.91 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
PubChem CID11730391
Molecular FormulaC20H21ClNO3S+
Molecular Weight390.91 g/mol
Exact Mass390.09
IUPAC Name2-[5-[(4-chlorophenyl)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(Cl)cc3)CCC2)cc1
InChIInChI=1S/C20H21ClNO3S/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
InChIKeyRFKAKDALWKRVIU-UHFFFAOYSA-N
XLogP3.42
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.42
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-[4-(Benzenesulfonyl)piperidin-1-yl]-1-(4-chlorophenyl)ethanone
CID 9864536
1-(4-Chlorophenyl)-2-[3-[(4-fluorophenyl)sulfonylmethyl]azetidin-1-yl]ethanone
CID 21978423
(2Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
CID 16253103
1-(4-Chlorophenyl)-2-{4-methyl-3-[4-(methylsulfon-yl)phenyl]-4,5-dihydro-1h-pyrazol-1-yl}ethanone
CID 129824635
1-(4-Chlorophenyl)-2-{4-methyl-3-[4-(methylsulfan-yl)phenyl]-4,5-dihydro-1h-pyrazol-1-yl}ethanone
CID 129824696
(4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone
CID 135063637
(4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone
CID 135065560
2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone
CID 10971883
2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
CID 10972484
4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 10428691
3-(4-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 10473776
2-(3-Chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
CID 11582173

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone (CID 11730391) is 2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[5-[(4-chlorophenyl)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(Cl)cc3)CCC2)cc1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is RFKAKDALWKRVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClNO3S/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-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone?
2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 390.91 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 11730391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).