2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine

C13H17ClFNO2S — CID 102788483

IUPAC2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(C)C1CCl
InChIInChI=1S/C13H17ClFNO2S/c1-9-5-6-16(12(9)8-14)19(17,18)13-4-3-11(15)7-10(13)2/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyHMRSPIAALQOHMT-UHFFFAOYSA-N
MW305.80 g/mol
LogP2.77
Rot. Bonds3

About 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine

2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine (PubChem CID 102788483) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
PubChem CID102788483
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(C)C1CCl
InChIInChI=1S/C13H17ClFNO2S/c1-9-5-6-16(12(9)8-14)19(17,18)13-4-3-11(15)7-10(13)2/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyHMRSPIAALQOHMT-UHFFFAOYSA-N
XLogP2.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine with MolForge

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

Launch Full Analysis

Related Compounds

2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788650
1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788517
[1-(2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783740
[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786207
2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine
CID 102788504
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786226
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788496
1-(4-fluoro-2-methylphenyl)sulfonyl-4-isocyanato-2-methylpiperidine
CID 106743168
4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 102919665
3-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-1,3-oxazinane
CID 110739875
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107327561
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 114801916

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine?
The IUPAC name of 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine (CID 102788483) is 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine?
The canonical SMILES for 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine is Cc1cc(F)ccc1S(=O)(=O)N1CCC(C)C1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine?
The InChIKey is HMRSPIAALQOHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-9-5-6-16(12(9)8-14)19(17,18)13-4-3-11(15)7-10(13)2/h3-4,7,9,12H,5-6,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine?
2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine has a molecular weight of 305.80 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine is sourced from PubChem (CID 102788483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).