1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine

C15H22ClNO2S — CID 115644416

IUPAC1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine
SMILESCC1CC(C)N(S(=O)(=O)c2ccc(CCCCl)cc2)C1
InChIInChI=1S/C15H22ClNO2S/c1-12-10-13(2)17(11-12)20(18,19)15-7-5-14(6-8-15)4-3-9-16/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyLINGSEORFCYSGK-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.28
Rot. Bonds5

About 1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine

1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine (PubChem CID 115644416) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine.

Molecular Properties

Compound Name1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine
PubChem CID115644416
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine
SMILESCC1CC(C)N(S(=O)(=O)c2ccc(CCCCl)cc2)C1
InChIInChI=1S/C15H22ClNO2S/c1-12-10-13(2)17(11-12)20(18,19)15-7-5-14(6-8-15)4-3-9-16/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyLINGSEORFCYSGK-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine?
The IUPAC name of 1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine (CID 115644416) is 1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine.
What is the SMILES notation for 1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine?
The canonical SMILES for 1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine is CC1CC(C)N(S(=O)(=O)c2ccc(CCCCl)cc2)C1.
What is the InChIKey of 1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine?
The InChIKey is LINGSEORFCYSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-12-10-13(2)17(11-12)20(18,19)15-7-5-14(6-8-15)4-3-9-16/h5-8,12-13H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine?
1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine has a molecular weight of 315.87 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine is sourced from PubChem (CID 115644416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).