1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine

C12H23ClN2O3S — CID 54877377

IUPAC1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
SMILESO=S(=O)(CCCCl)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C12H23ClN2O3S/c13-4-2-10-19(16,17)15-7-5-14(6-8-15)11-12-3-1-9-18-12/h12H,1-11H2
InChIKeyVTJHFDJGJZVABZ-UHFFFAOYSA-N
MW310.85 g/mol
LogP0.74
Rot. Bonds6

About 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine

1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine (PubChem CID 54877377) has the molecular formula C12H23ClN2O3S and a molecular weight of 310.85 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
PubChem CID54877377
Molecular FormulaC12H23ClN2O3S
Molecular Weight310.85 g/mol
Exact Mass310.11
IUPAC Name1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
SMILESO=S(=O)(CCCCl)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C12H23ClN2O3S/c13-4-2-10-19(16,17)15-7-5-14(6-8-15)11-12-3-1-9-18-12/h12H,1-11H2
InChIKeyVTJHFDJGJZVABZ-UHFFFAOYSA-N
XLogP0.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine?
The IUPAC name of 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine (CID 54877377) is 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine is O=S(=O)(CCCCl)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine?
The InChIKey is VTJHFDJGJZVABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O3S/c13-4-2-10-19(16,17)15-7-5-14(6-8-15)11-12-3-1-9-18-12/h12H,1-11H2.
What are the key properties of 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine?
1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine has a molecular weight of 310.85 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine is sourced from PubChem (CID 54877377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).