1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine

C13H17Cl2NO2S — CID 140978552

IUPAC1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine
SMILESCS(=O)(=O)CCC1CCN(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H17Cl2NO2S/c1-19(17,18)7-5-10-4-6-16(9-10)11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9H2,1H3
InChIKeyOPMQJWJHBYGGLX-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.25
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine

1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine (PubChem CID 140978552) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine
PubChem CID140978552
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine
SMILESCS(=O)(=O)CCC1CCN(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H17Cl2NO2S/c1-19(17,18)7-5-10-4-6-16(9-10)11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9H2,1H3
InChIKeyOPMQJWJHBYGGLX-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792830
1-(3,4-dichlorophenyl)-N-methylpyrrolidin-3-amine
CID 60860458
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
1-(3-methylsulfonylphenyl)-3-propylpyrrolidine
CID 10445709
1-(3,4-dichlorophenyl)piperidin-3-amine
CID 62537230
(3S)-1-(3,4-dichlorophenyl)piperidin-3-amine
CID 82038542
3-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)piperidine
CID 68824740
2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline
CID 59452961
1-(3,4-dichlorophenyl)piperidin-3-ol
CID 117012806
2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride
CID 148838522
2-[1-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 114798135
3-(2-bromoethyl)-1-(4-propylsulfonylphenyl)pyrrolidine
CID 114800832

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine (CID 140978552) is 1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine is CS(=O)(=O)CCC1CCN(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine?
The InChIKey is OPMQJWJHBYGGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-19(17,18)7-5-10-4-6-16(9-10)11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine?
1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine has a molecular weight of 322.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine is sourced from PubChem (CID 140978552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).