(4-piperazin-1-ylphenyl)methyl sulfite

C11H15N2O3S- — CID 174510900

IUPAC(4-piperazin-1-ylphenyl)methyl sulfite
SMILESO=S([O-])OCc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H16N2O3S/c14-17(15)16-9-10-1-3-11(4-2-10)13-7-5-12-6-8-13/h1-4,12H,5-9H2,(H,14,15)/p-1
InChIKeyNQTXSNIOCOVRHQ-UHFFFAOYSA-M
MW255.32 g/mol
LogP0.41
Rot. Bonds4

About (4-piperazin-1-ylphenyl)methyl sulfite

(4-piperazin-1-ylphenyl)methyl sulfite (PubChem CID 174510900) has the molecular formula C11H15N2O3S- and a molecular weight of 255.32 g/mol. Its IUPAC name is (4-piperazin-1-ylphenyl)methyl sulfite.

Molecular Properties

Compound Name(4-piperazin-1-ylphenyl)methyl sulfite
PubChem CID174510900
Molecular FormulaC11H15N2O3S-
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name(4-piperazin-1-ylphenyl)methyl sulfite
SMILESO=S([O-])OCc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H16N2O3S/c14-17(15)16-9-10-1-3-11(4-2-10)13-7-5-12-6-8-13/h1-4,12H,5-9H2,(H,14,15)/p-1
InChIKeyNQTXSNIOCOVRHQ-UHFFFAOYSA-M
XLogP0.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-piperazin-1-ylphenyl)methyl sulfite?
The IUPAC name of (4-piperazin-1-ylphenyl)methyl sulfite (CID 174510900) is (4-piperazin-1-ylphenyl)methyl sulfite.
What is the SMILES notation for (4-piperazin-1-ylphenyl)methyl sulfite?
The canonical SMILES for (4-piperazin-1-ylphenyl)methyl sulfite is O=S([O-])OCc1ccc(N2CCNCC2)cc1.
What is the InChIKey of (4-piperazin-1-ylphenyl)methyl sulfite?
The InChIKey is NQTXSNIOCOVRHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N2O3S/c14-17(15)16-9-10-1-3-11(4-2-10)13-7-5-12-6-8-13/h1-4,12H,5-9H2,(H,14,15)/p-1.
What are the key properties of (4-piperazin-1-ylphenyl)methyl sulfite?
(4-piperazin-1-ylphenyl)methyl sulfite has a molecular weight of 255.32 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperazin-1-ylphenyl)methyl sulfite is sourced from PubChem (CID 174510900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).