3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine

C13H17ClFNO2S — CID 114801916

IUPAC3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(CCCl)C1
InChIInChI=1S/C13H17ClFNO2S/c1-10-8-12(15)2-3-13(10)19(17,18)16-7-5-11(9-16)4-6-14/h2-3,8,11H,4-7,9H2,1H3
InChIKeyOTWYEACMXKACRH-UHFFFAOYSA-N
MW305.80 g/mol
LogP2.77
Rot. Bonds4

About 3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine

3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine (PubChem CID 114801916) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
PubChem CID114801916
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC(CCCl)C1
InChIInChI=1S/C13H17ClFNO2S/c1-10-8-12(15)2-3-13(10)19(17,18)16-7-5-11(9-16)4-6-14/h2-3,8,11H,4-7,9H2,1H3
InChIKeyOTWYEACMXKACRH-UHFFFAOYSA-N
XLogP2.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Related Compounds

3-(2-chloroethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine
CID 105400625
3-(cyclopropylmethoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 121197715
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616
2-(chloromethyl)-4-(4-fluoro-2-methylphenyl)sulfonylmorpholine
CID 81211432
3-(chloromethyl)-1-(2,4-difluorophenyl)sulfonylpyrrolidine
CID 63400627
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 51055229
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
CID 112695935
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 114507294
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
2-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744856
3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397617
4-[[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]morpholine
CID 110284731

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine (CID 114801916) is 3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine is Cc1cc(F)ccc1S(=O)(=O)N1CCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine?
The InChIKey is OTWYEACMXKACRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-10-8-12(15)2-3-13(10)19(17,18)16-7-5-11(9-16)4-6-14/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine?
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine has a molecular weight of 305.80 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 114801916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).