2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine

C15H22ClNO2S — CID 63400723

IUPAC2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCCC2CCCCl)cc1C
InChIInChI=1S/C15H22ClNO2S/c1-12-7-8-15(11-13(12)2)20(18,19)17-10-4-6-14(17)5-3-9-16/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyLLYJLOORWNKVBU-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.48
Rot. Bonds5

About 2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine

2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine (PubChem CID 63400723) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
PubChem CID63400723
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCCC2CCCCl)cc1C
InChIInChI=1S/C15H22ClNO2S/c1-12-7-8-15(11-13(12)2)20(18,19)17-10-4-6-14(17)5-3-9-16/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyLLYJLOORWNKVBU-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.48
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

1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61371093
1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63249776
[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988761
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
[1-(3-bromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988723
1-(2-bromophenyl)sulfonyl-2-(3-chloropropyl)pyrrolidine
CID 63400724
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
N-methyl-1-[1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990906

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine (CID 63400723) is 2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCCC2CCCCl)cc1C.
What is the InChIKey of 2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
The InChIKey is LLYJLOORWNKVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-12-7-8-15(11-13(12)2)20(18,19)17-10-4-6-14(17)5-3-9-16/h7-8,11,14H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine has a molecular weight of 315.87 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 63400723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).