1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine

C12H14Cl2FNO2S — CID 102788517

IUPAC1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2cc(F)ccc2Cl)C1CCl
InChIInChI=1S/C12H14Cl2FNO2S/c1-8-4-5-16(11(8)7-13)19(17,18)12-6-9(15)2-3-10(12)14/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyKXFBFKQFZVZEGS-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.12
Rot. Bonds3

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

1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine (PubChem CID 102788517) has the molecular formula C12H14Cl2FNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
PubChem CID102788517
Molecular FormulaC12H14Cl2FNO2S
Molecular Weight326.22 g/mol
Exact Mass325.01
IUPAC Name1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)c2cc(F)ccc2Cl)C1CCl
InChIInChI=1S/C12H14Cl2FNO2S/c1-8-4-5-16(11(8)7-13)19(17,18)12-6-9(15)2-3-10(12)14/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyKXFBFKQFZVZEGS-UHFFFAOYSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.12
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-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine
CID 102788504
2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788483
[1-(2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783740
4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 102919665
2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788650
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786226
1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde
CID 105400762
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115752536
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788496
2-(3-bromopropyl)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine
CID 105400680
1-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 105400230
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine (CID 102788517) is 1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine is CC1CCN(S(=O)(=O)c2cc(F)ccc2Cl)C1CCl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
The InChIKey is KXFBFKQFZVZEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO2S/c1-8-4-5-16(11(8)7-13)19(17,18)12-6-9(15)2-3-10(12)14/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine has a molecular weight of 326.22 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine is sourced from PubChem (CID 102788517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).