1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine

C13H16ClF2NO2S — CID 79184739

IUPAC1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(CCl)c2F)CC1C
InChIInChI=1S/C13H16ClF2NO2S/c1-8-6-17(7-9(8)2)20(18,19)12-4-3-11(15)10(5-14)13(12)16/h3-4,8-9H,5-7H2,1-2H3
InChIKeyKFTKDQBMDWZUSV-UHFFFAOYSA-N
MW323.79 g/mol
LogP2.98
Rot. Bonds3

About 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine

1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine (PubChem CID 79184739) has the molecular formula C13H16ClF2NO2S and a molecular weight of 323.79 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine
PubChem CID79184739
Molecular FormulaC13H16ClF2NO2S
Molecular Weight323.79 g/mol
Exact Mass323.06
IUPAC Name1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(CCl)c2F)CC1C
InChIInChI=1S/C13H16ClF2NO2S/c1-8-6-17(7-9(8)2)20(18,19)12-4-3-11(15)10(5-14)13(12)16/h3-4,8-9H,5-7H2,1-2H3
InChIKeyKFTKDQBMDWZUSV-UHFFFAOYSA-N
XLogP2.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine 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 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine?
The IUPAC name of 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine (CID 79184739) is 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine.
What is the SMILES notation for 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine?
The canonical SMILES for 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine is CC1CN(S(=O)(=O)c2ccc(F)c(CCl)c2F)CC1C.
What is the InChIKey of 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine?
The InChIKey is KFTKDQBMDWZUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S/c1-8-6-17(7-9(8)2)20(18,19)12-4-3-11(15)10(5-14)13(12)16/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine?
1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine has a molecular weight of 323.79 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine is sourced from PubChem (CID 79184739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).