1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine

C9H19ClN2O2S — CID 63664929

IUPAC1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C9H19ClN2O2S/c1-9(2)7-11-3-5-12(6-4-11)15(13,14)8-10/h9H,3-8H2,1-2H3
InChIKeyCEAPTQDADNVWGU-UHFFFAOYSA-N
MW254.78 g/mol
LogP0.79
Rot. Bonds4

About 1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine

1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine (PubChem CID 63664929) has the molecular formula C9H19ClN2O2S and a molecular weight of 254.78 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine
PubChem CID63664929
Molecular FormulaC9H19ClN2O2S
Molecular Weight254.78 g/mol
Exact Mass254.09
IUPAC Name1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C9H19ClN2O2S/c1-9(2)7-11-3-5-12(6-4-11)15(13,14)8-10/h9H,3-8H2,1-2H3
InChIKeyCEAPTQDADNVWGU-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
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

N-[2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylethyl]propan-2-amine
CID 55117033
1-butan-2-yl-4-(chloromethylsulfonyl)piperazine
CID 63664982
4-(2-methylpropyl)piperazine-1-carbonyl chloride
CID 79887256
3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile
CID 82020251
1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane
CID 63664100
[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]methanamine
CID 62777478
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine
CID 102750626
1-methyl-4-(2-methylpropyl)piperazine
CID 20562082
1-[3-[4-(2-methylpropyl)piperazin-1-yl]sulfonylpropyl]piperidine-4-carboxamide
CID 69356286
2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55246213
1-(3-chlorophenyl)sulfonyl-4-(2-methylpropyl)piperazine;hydrochloride
CID 163331804

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine (CID 63664929) is 1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine is CC(C)CN1CCN(S(=O)(=O)CCl)CC1.
What is the InChIKey of 1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine?
The InChIKey is CEAPTQDADNVWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN2O2S/c1-9(2)7-11-3-5-12(6-4-11)15(13,14)8-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine?
1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine has a molecular weight of 254.78 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine is sourced from PubChem (CID 63664929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).