1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine

C12H23BrN2O2S — CID 80676966

IUPAC1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine
SMILESO=S(=O)(C1CCCCC1)N1CCN(CCBr)CC1
InChIInChI=1S/C12H23BrN2O2S/c13-6-7-14-8-10-15(11-9-14)18(16,17)12-4-2-1-3-5-12/h12H,1-11H2
InChIKeyMTHMAFBXWXKTRZ-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.66
Rot. Bonds4

About 1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine

1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine (PubChem CID 80676966) has the molecular formula C12H23BrN2O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine
PubChem CID80676966
Molecular FormulaC12H23BrN2O2S
Molecular Weight339.30 g/mol
Exact Mass338.07
IUPAC Name1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine
SMILESO=S(=O)(C1CCCCC1)N1CCN(CCBr)CC1
InChIInChI=1S/C12H23BrN2O2S/c13-6-7-14-8-10-15(11-9-14)18(16,17)12-4-2-1-3-5-12/h12H,1-11H2
InChIKeyMTHMAFBXWXKTRZ-UHFFFAOYSA-N
XLogP1.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclopropylsulfonylpiperazin-1-yl)ethanamine
CID 45496791
3-(4-cyclohexylsulfonylpiperazin-1-yl)-2-methylpropan-1-amine
CID 61065292
2-(4-cyclohexylsulfonylpiperazin-1-yl)-N'-hydroxyethanimidamide
CID 77011980
1-cyclopentylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
CID 110616620
1-cyclopentylsulfonyl-4-[2-(2-methoxyphenyl)ethyl]piperazine
CID 110411428
1-cyclopropylsulfonyl-4-[2-(triazol-2-yl)ethyl]-1,4-diazepane
CID 154883083
1-cyclopentylsulfonyl-4-[3-(2-methoxyphenyl)propyl]piperazine
CID 110356564
[4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 114097199
1-cyclopropylsulfonyl-4-methylpiperazine
CID 59576558
1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane
CID 154853744
3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine
CID 62083513
1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine
CID 80677198

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine?
The IUPAC name of 1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine (CID 80676966) is 1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine is O=S(=O)(C1CCCCC1)N1CCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine?
The InChIKey is MTHMAFBXWXKTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O2S/c13-6-7-14-8-10-15(11-9-14)18(16,17)12-4-2-1-3-5-12/h12H,1-11H2.
What are the key properties of 1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine?
1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine has a molecular weight of 339.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-cyclohexylsulfonylpiperazine is sourced from PubChem (CID 80676966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).