1-butan-2-yl-4-(chloromethylsulfonyl)piperazine

C9H19ClN2O2S — CID 63664982

IUPAC1-butan-2-yl-4-(chloromethylsulfonyl)piperazine
SMILESCCC(C)N1CCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C9H19ClN2O2S/c1-3-9(2)11-4-6-12(7-5-11)15(13,14)8-10/h9H,3-8H2,1-2H3
InChIKeyNUFAIYOUTAINBN-UHFFFAOYSA-N
MW254.78 g/mol
LogP0.93
Rot. Bonds4

About 1-butan-2-yl-4-(chloromethylsulfonyl)piperazine

1-butan-2-yl-4-(chloromethylsulfonyl)piperazine (PubChem CID 63664982) has the molecular formula C9H19ClN2O2S and a molecular weight of 254.78 g/mol. Its IUPAC name is 1-butan-2-yl-4-(chloromethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-butan-2-yl-4-(chloromethylsulfonyl)piperazine
PubChem CID63664982
Molecular FormulaC9H19ClN2O2S
Molecular Weight254.78 g/mol
Exact Mass254.09
IUPAC Name1-butan-2-yl-4-(chloromethylsulfonyl)piperazine
SMILESCCC(C)N1CCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C9H19ClN2O2S/c1-3-9(2)11-4-6-12(7-5-11)15(13,14)8-10/h9H,3-8H2,1-2H3
InChIKeyNUFAIYOUTAINBN-UHFFFAOYSA-N
XLogP0.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butan-2-yl-4-(chloromethylsulfonyl)piperazine?
The IUPAC name of 1-butan-2-yl-4-(chloromethylsulfonyl)piperazine (CID 63664982) is 1-butan-2-yl-4-(chloromethylsulfonyl)piperazine.
What is the SMILES notation for 1-butan-2-yl-4-(chloromethylsulfonyl)piperazine?
The canonical SMILES for 1-butan-2-yl-4-(chloromethylsulfonyl)piperazine is CCC(C)N1CCN(S(=O)(=O)CCl)CC1.
What is the InChIKey of 1-butan-2-yl-4-(chloromethylsulfonyl)piperazine?
The InChIKey is NUFAIYOUTAINBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN2O2S/c1-3-9(2)11-4-6-12(7-5-11)15(13,14)8-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(chloromethylsulfonyl)piperazine?
1-butan-2-yl-4-(chloromethylsulfonyl)piperazine has a molecular weight of 254.78 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(chloromethylsulfonyl)piperazine is sourced from PubChem (CID 63664982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).