3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine

C14H18Cl3NO2S — CID 12063563

IUPAC3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)C(CC(Cl)(Cl)Cl)C2)cc1
InChIInChI=1S/C14H18Cl3NO2S/c1-10-3-5-13(6-4-10)21(19,20)18-8-11(2)12(9-18)7-14(15,16)17/h3-6,11-12H,7-9H2,1-2H3
InChIKeyOWKGGLKIVFJMDQ-UHFFFAOYSA-N
MW370.73 g/mol
LogP4.01
Rot. Bonds3

About 3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine

3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine (PubChem CID 12063563) has the molecular formula C14H18Cl3NO2S and a molecular weight of 370.73 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine
PubChem CID12063563
Molecular FormulaC14H18Cl3NO2S
Molecular Weight370.73 g/mol
Exact Mass369.01
IUPAC Name3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)C(CC(Cl)(Cl)Cl)C2)cc1
InChIInChI=1S/C14H18Cl3NO2S/c1-10-3-5-13(6-4-10)21(19,20)18-8-11(2)12(9-18)7-14(15,16)17/h3-6,11-12H,7-9H2,1-2H3
InChIKeyOWKGGLKIVFJMDQ-UHFFFAOYSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.73
LogP ≤ 54.01
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

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
(3S,4R)-3-(2-chloropropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 102179755
[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 72829703
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 21475417
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129003855
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine (CID 12063563) is 3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2CC(C)C(CC(Cl)(Cl)Cl)C2)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine?
The InChIKey is OWKGGLKIVFJMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NO2S/c1-10-3-5-13(6-4-10)21(19,20)18-8-11(2)12(9-18)7-14(15,16)17/h3-6,11-12H,7-9H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine?
3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine has a molecular weight of 370.73 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine is sourced from PubChem (CID 12063563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).