1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine

C12H24ClN3O2S — CID 63396874

IUPAC1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine
SMILESCC1CCCCN1S(=O)(=O)N1CCN(CCCl)CC1
InChIInChI=1S/C12H24ClN3O2S/c1-12-4-2-3-6-16(12)19(17,18)15-10-8-14(7-5-13)9-11-15/h12H,2-11H2,1H3
InChIKeyCTOUAFDTFUBMJO-UHFFFAOYSA-N
MW309.86 g/mol
LogP0.96
Rot. Bonds4

About 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine

1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine (PubChem CID 63396874) has the molecular formula C12H24ClN3O2S and a molecular weight of 309.86 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine
PubChem CID63396874
Molecular FormulaC12H24ClN3O2S
Molecular Weight309.86 g/mol
Exact Mass309.13
IUPAC Name1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine
SMILESCC1CCCCN1S(=O)(=O)N1CCN(CCCl)CC1
InChIInChI=1S/C12H24ClN3O2S/c1-12-4-2-3-6-16(12)19(17,18)15-10-8-14(7-5-13)9-11-15/h12H,2-11H2,1H3
InChIKeyCTOUAFDTFUBMJO-UHFFFAOYSA-N
XLogP0.96
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 50.96
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-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine?
The IUPAC name of 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine (CID 63396874) is 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine is CC1CCCCN1S(=O)(=O)N1CCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine?
The InChIKey is CTOUAFDTFUBMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClN3O2S/c1-12-4-2-3-6-16(12)19(17,18)15-10-8-14(7-5-13)9-11-15/h12H,2-11H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine?
1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine has a molecular weight of 309.86 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine is sourced from PubChem (CID 63396874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).