1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine

C15H22ClNO2S — CID 79183302

IUPAC1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
SMILESCCc1ccc(CCl)cc1S(=O)(=O)N1CC(C)C(C)C1
InChIInChI=1S/C15H22ClNO2S/c1-4-14-6-5-13(8-16)7-15(14)20(18,19)17-9-11(2)12(3)10-17/h5-7,11-12H,4,8-10H2,1-3H3
InChIKeyXCFKTTVUJANJMI-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.26
Rot. Bonds4

About 1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine

1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine (PubChem CID 79183302) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
PubChem CID79183302
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
SMILESCCc1ccc(CCl)cc1S(=O)(=O)N1CC(C)C(C)C1
InChIInChI=1S/C15H22ClNO2S/c1-4-14-6-5-13(8-16)7-15(14)20(18,19)17-9-11(2)12(3)10-17/h5-7,11-12H,4,8-10H2,1-3H3
InChIKeyXCFKTTVUJANJMI-UHFFFAOYSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.26
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-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562815
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083
[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-ethylphenyl]methanamine
CID 104961561
[4-ethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanamine
CID 66372288
1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184739
2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562788
2-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562774
4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine
CID 79177458
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
CID 104961513
(3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 154744903
1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine
CID 102920059

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine?
The IUPAC name of 1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine (CID 79183302) is 1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine.
What is the SMILES notation for 1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine?
The canonical SMILES for 1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine is CCc1ccc(CCl)cc1S(=O)(=O)N1CC(C)C(C)C1.
What is the InChIKey of 1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine?
The InChIKey is XCFKTTVUJANJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-4-14-6-5-13(8-16)7-15(14)20(18,19)17-9-11(2)12(3)10-17/h5-7,11-12H,4,8-10H2,1-3H3.
What are the key properties of 1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine?
1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine has a molecular weight of 315.87 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine is sourced from PubChem (CID 79183302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).