2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine

C9H18ClNO3S — CID 63397511

IUPAC2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
SMILESCOCCCS(=O)(=O)N1CCCC1CCl
InChIInChI=1S/C9H18ClNO3S/c1-14-6-3-7-15(12,13)11-5-2-4-9(11)8-10/h9H,2-8H2,1H3
InChIKeyDQOFZWNDBRKKHD-UHFFFAOYSA-N
MW255.77 g/mol
LogP1.06
Rot. Bonds6

About 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine

2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine (PubChem CID 63397511) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
PubChem CID63397511
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC Name2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
SMILESCOCCCS(=O)(=O)N1CCCC1CCl
InChIInChI=1S/C9H18ClNO3S/c1-14-6-3-7-15(12,13)11-5-2-4-9(11)8-10/h9H,2-8H2,1H3
InChIKeyDQOFZWNDBRKKHD-UHFFFAOYSA-N
XLogP1.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
The IUPAC name of 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine (CID 63397511) is 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine is COCCCS(=O)(=O)N1CCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
The InChIKey is DQOFZWNDBRKKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO3S/c1-14-6-3-7-15(12,13)11-5-2-4-9(11)8-10/h9H,2-8H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine has a molecular weight of 255.77 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine is sourced from PubChem (CID 63397511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).