2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine

C15H22ClNO2S — CID 102785770

IUPAC2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine
SMILESCCCS(=O)(=O)c1ccccc1N1CCC(C)C1CCl
InChIInChI=1S/C15H22ClNO2S/c1-3-10-20(18,19)15-7-5-4-6-13(15)17-9-8-12(2)14(17)11-16/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyDHTPSRWTVWAVPZ-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.32
Rot. Bonds5

About 2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine

2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine (PubChem CID 102785770) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine
PubChem CID102785770
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine
SMILESCCCS(=O)(=O)c1ccccc1N1CCC(C)C1CCl
InChIInChI=1S/C15H22ClNO2S/c1-3-10-20(18,19)15-7-5-4-6-13(15)17-9-8-12(2)14(17)11-16/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyDHTPSRWTVWAVPZ-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloropropyl)-1-(2-propylsulfonylphenyl)pyrrolidine
CID 63389913
[4-methyl-1-(2-propylsulfonylphenyl)piperidin-3-yl]methanamine
CID 114961634
3,5-dimethyl-1-(2-propylsulfonylphenyl)piperazine
CID 62585382
1-(2-chloroethyl)-4-(2-propylsulfonylphenyl)piperazine
CID 63392531
4-hydroxy-1-(2-propylsulfonylphenyl)pyrrolidine-2-carboxylic acid
CID 43453608
3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine
CID 63390486
1-[1-(2-propylsulfonylphenyl)piperidin-4-yl]ethanol
CID 106837320
4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine
CID 106838640
3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine
CID 114800733
2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine
CID 102786172
2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine
CID 102786244
1-(2-ethylsulfonylphenyl)-2-methylpiperidin-4-amine
CID 115313599

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine?
The IUPAC name of 2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine (CID 102785770) is 2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine is CCCS(=O)(=O)c1ccccc1N1CCC(C)C1CCl.
What is the InChIKey of 2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine?
The InChIKey is DHTPSRWTVWAVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-3-10-20(18,19)15-7-5-4-6-13(15)17-9-8-12(2)14(17)11-16/h4-7,12,14H,3,8-11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine?
2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine has a molecular weight of 315.87 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 102785770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).