4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole

C21H21Cl3N3O2S+ — CID 90422059

IUPAC4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)[N@@+]2(Cc3ccc(Cl)cc3Cl)CC[C@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C21H21Cl3N3O2S/c1-26-11-21(25-14-26)30(28,29)27(13-16-6-7-17(22)10-20(16)24)9-8-15(12-27)18-4-2-3-5-19(18)23/h2-7,10-11,14-15H,8-9,12-13H2,1H3/q+1/t15-,27-/m0/s1
InChIKeyGFXBAMCWZUXYLH-QZXCRCNTSA-N
MW485.84 g/mol
LogP5.27
Rot. Bonds5

About 4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole

4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole (PubChem CID 90422059) has the molecular formula C21H21Cl3N3O2S+ and a molecular weight of 485.84 g/mol. Its IUPAC name is 4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole.

Molecular Properties

Compound Name4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole
PubChem CID90422059
Molecular FormulaC21H21Cl3N3O2S+
Molecular Weight485.84 g/mol
Exact Mass484.04
IUPAC Name4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)[N@@+]2(Cc3ccc(Cl)cc3Cl)CC[C@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C21H21Cl3N3O2S/c1-26-11-21(25-14-26)30(28,29)27(13-16-6-7-17(22)10-20(16)24)9-8-15(12-27)18-4-2-3-5-19(18)23/h2-7,10-11,14-15H,8-9,12-13H2,1H3/q+1/t15-,27-/m0/s1
InChIKeyGFXBAMCWZUXYLH-QZXCRCNTSA-N
XLogP5.27
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole?
The IUPAC name of 4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole (CID 90422059) is 4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole.
What is the SMILES notation for 4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole?
The canonical SMILES for 4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole is Cn1cnc(S(=O)(=O)[N@@+]2(Cc3ccc(Cl)cc3Cl)CC[C@H](c3ccccc3Cl)C2)c1.
What is the InChIKey of 4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole?
The InChIKey is GFXBAMCWZUXYLH-QZXCRCNTSA-N. The full InChI is InChI=1S/C21H21Cl3N3O2S/c1-26-11-21(25-14-26)30(28,29)27(13-16-6-7-17(22)10-20(16)24)9-8-15(12-27)18-4-2-3-5-19(18)23/h2-7,10-11,14-15H,8-9,12-13H2,1H3/q+1/t15-,27-/m0/s1.
What are the key properties of 4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole?
4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole has a molecular weight of 485.84 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole is sourced from PubChem (CID 90422059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).