1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine

C11H23BrN2O2S — CID 80677198

IUPAC1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine
SMILESCC(C)CCS(=O)(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C11H23BrN2O2S/c1-11(2)3-10-17(15,16)14-8-6-13(5-4-12)7-9-14/h11H,3-10H2,1-2H3
InChIKeyASFMZYCVPRTEFM-UHFFFAOYSA-N
MW327.29 g/mol
LogP1.37
Rot. Bonds6

About 1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine

1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine (PubChem CID 80677198) has the molecular formula C11H23BrN2O2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine
PubChem CID80677198
Molecular FormulaC11H23BrN2O2S
Molecular Weight327.29 g/mol
Exact Mass326.07
IUPAC Name1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine
SMILESCC(C)CCS(=O)(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C11H23BrN2O2S/c1-11(2)3-10-17(15,16)14-8-6-13(5-4-12)7-9-14/h11H,3-10H2,1-2H3
InChIKeyASFMZYCVPRTEFM-UHFFFAOYSA-N
XLogP1.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.37
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-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine (CID 80677198) is 1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine is CC(C)CCS(=O)(=O)N1CCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine?
The InChIKey is ASFMZYCVPRTEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrN2O2S/c1-11(2)3-10-17(15,16)14-8-6-13(5-4-12)7-9-14/h11H,3-10H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine?
1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine has a molecular weight of 327.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine is sourced from PubChem (CID 80677198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).