2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine

C12H14Cl3NO2S — CID 102788504

IUPAC2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1CCl
InChIInChI=1S/C12H14Cl3NO2S/c1-8-4-5-16(11(8)7-13)19(17,18)12-6-9(14)2-3-10(12)15/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyVTBZEXOEWRJAJT-UHFFFAOYSA-N
MW342.68 g/mol
LogP3.63
Rot. Bonds3

About 2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine

2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine (PubChem CID 102788504) has the molecular formula C12H14Cl3NO2S and a molecular weight of 342.68 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine
PubChem CID102788504
Molecular FormulaC12H14Cl3NO2S
Molecular Weight342.68 g/mol
Exact Mass340.98
IUPAC Name2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1CCl
InChIInChI=1S/C12H14Cl3NO2S/c1-8-4-5-16(11(8)7-13)19(17,18)12-6-9(14)2-3-10(12)15/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyVTBZEXOEWRJAJT-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.68
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788517
[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786207
2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788483
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788496
[1-(2,5-dichlorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960842
[1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperidin-2-yl]methanamine
CID 103352807
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597639
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496684
2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 80674869
[4-(2,5-dichlorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81218776
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979920

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine?
The IUPAC name of 2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine (CID 102788504) is 2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine?
The canonical SMILES for 2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine is CC1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine?
The InChIKey is VTBZEXOEWRJAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO2S/c1-8-4-5-16(11(8)7-13)19(17,18)12-6-9(14)2-3-10(12)15/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine?
2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine has a molecular weight of 342.68 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine is sourced from PubChem (CID 102788504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).