1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine

C12H15ClFNO2S — CID 102920059

IUPAC1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2cc(F)ccc2CCl)C1
InChIInChI=1S/C12H15ClFNO2S/c1-9-4-5-15(8-9)18(16,17)12-6-11(14)3-2-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyKOIZBIVJLOUAKQ-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.60
Rot. Bonds3

About 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine

1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine (PubChem CID 102920059) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine
PubChem CID102920059
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.78 g/mol
Exact Mass291.05
IUPAC Name1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2cc(F)ccc2CCl)C1
InChIInChI=1S/C12H15ClFNO2S/c1-9-4-5-15(8-9)18(16,17)12-6-11(14)3-2-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyKOIZBIVJLOUAKQ-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.60
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

N-[[4-fluoro-2-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 102920201
1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine
CID 102920193
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidine
CID 93302829
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
3-(chloromethyl)-1-(2,4-difluorophenyl)sulfonylpyrrolidine
CID 63400627
1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine
CID 107396132
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 114801916
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397617
N-[[4-fluoro-2-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methyl]ethanamine
CID 102921045
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine?
The IUPAC name of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine (CID 102920059) is 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine.
What is the SMILES notation for 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine?
The canonical SMILES for 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine is CC1CCN(S(=O)(=O)c2cc(F)ccc2CCl)C1.
What is the InChIKey of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine?
The InChIKey is KOIZBIVJLOUAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-9-4-5-15(8-9)18(16,17)12-6-11(14)3-2-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine?
1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine has a molecular weight of 291.78 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine is sourced from PubChem (CID 102920059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).