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

C13H17BrFNO2S — CID 102788650

IUPAC2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(C)C1CBr
InChIInChI=1S/C13H17BrFNO2S/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
InChIKeyNHFFCGGRJDPING-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.93
Rot. Bonds3

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

2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine (PubChem CID 102788650) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
PubChem CID102788650
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Name2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(C)C1CBr
InChIInChI=1S/C13H17BrFNO2S/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
InChIKeyNHFFCGGRJDPING-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.93
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

2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788483
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786226
2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
CID 102788595
[1-(2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783740
2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 102788716
[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786207
1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788517
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
2-(bromomethyl)-4-(4-fluoro-2-methylphenyl)sulfonylmorpholine
CID 81212406
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984882

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine (CID 102788650) is 2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine is Cc1cc(F)ccc1S(=O)(=O)N1CCC(C)C1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine?
The InChIKey is NHFFCGGRJDPING-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/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-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine?
2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine has a molecular weight of 350.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine is sourced from PubChem (CID 102788650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).