1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane

C12H24ClN3O2S — CID 63396831

IUPAC1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCN(CCCl)CC1
InChIInChI=1S/C12H24ClN3O2S/c13-5-8-14-9-11-16(12-10-14)19(17,18)15-6-3-1-2-4-7-15/h1-12H2
InChIKeyKOQVKTUDGNVLAY-UHFFFAOYSA-N
MW309.86 g/mol
LogP0.96
Rot. Bonds4

About 1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane

1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane (PubChem CID 63396831) has the molecular formula C12H24ClN3O2S and a molecular weight of 309.86 g/mol. Its IUPAC name is 1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane
PubChem CID63396831
Molecular FormulaC12H24ClN3O2S
Molecular Weight309.86 g/mol
Exact Mass309.13
IUPAC Name1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCN(CCCl)CC1
InChIInChI=1S/C12H24ClN3O2S/c13-5-8-14-9-11-16(12-10-14)19(17,18)15-6-3-1-2-4-7-15/h1-12H2
InChIKeyKOQVKTUDGNVLAY-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-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane?
The IUPAC name of 1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane (CID 63396831) is 1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane is O=S(=O)(N1CCCCCC1)N1CCN(CCCl)CC1.
What is the InChIKey of 1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane?
The InChIKey is KOQVKTUDGNVLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClN3O2S/c13-5-8-14-9-11-16(12-10-14)19(17,18)15-6-3-1-2-4-7-15/h1-12H2.
What are the key properties of 1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane?
1-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane 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-[4-(2-chloroethyl)piperazin-1-yl]sulfonylazepane is sourced from PubChem (CID 63396831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).