1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium

C10H15ClN3O2S+ — CID 23133556

IUPAC1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium
SMILESCS(=O)(=O)[N+]1(c2ccc(Cl)cn2)CCNCC1
InChIInChI=1S/C10H15ClN3O2S/c1-17(15,16)14(6-4-12-5-7-14)10-3-2-9(11)8-13-10/h2-3,8,12H,4-7H2,1H3/q+1
InChIKeyPUOVHDPSYLLHPK-UHFFFAOYSA-N
MW276.77 g/mol
LogP0.61
Rot. Bonds2

About 1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium

1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium (PubChem CID 23133556) has the molecular formula C10H15ClN3O2S+ and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium
PubChem CID23133556
Molecular FormulaC10H15ClN3O2S+
Molecular Weight276.77 g/mol
Exact Mass276.06
IUPAC Name1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium
SMILESCS(=O)(=O)[N+]1(c2ccc(Cl)cn2)CCNCC1
InChIInChI=1S/C10H15ClN3O2S/c1-17(15,16)14(6-4-12-5-7-14)10-3-2-9(11)8-13-10/h2-3,8,12H,4-7H2,1H3/q+1
InChIKeyPUOVHDPSYLLHPK-UHFFFAOYSA-N
XLogP0.61
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium (CID 23133556) is 1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium is CS(=O)(=O)[N+]1(c2ccc(Cl)cn2)CCNCC1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium?
The InChIKey is PUOVHDPSYLLHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN3O2S/c1-17(15,16)14(6-4-12-5-7-14)10-3-2-9(11)8-13-10/h2-3,8,12H,4-7H2,1H3/q+1.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium?
1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium has a molecular weight of 276.77 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-1-methylsulfonylpiperazin-1-ium is sourced from PubChem (CID 23133556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).