[4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate

C20H19FN3O2S- — CID 174710660

IUPAC[4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCN(c2cc3ccccc3nc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O2S/c21-17-7-5-15(6-8-17)20-19(13-16-3-1-2-4-18(16)22-20)24-11-9-23(10-12-24)14-27(25)26/h1-8,13H,9-12,14H2,(H,25,26)/p-1
InChIKeyGEMWVLZURVERKI-UHFFFAOYSA-M
MW384.46 g/mol
LogP3.00
Rot. Bonds4

About [4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate

[4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate (PubChem CID 174710660) has the molecular formula C20H19FN3O2S- and a molecular weight of 384.46 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate
PubChem CID174710660
Molecular FormulaC20H19FN3O2S-
Molecular Weight384.46 g/mol
Exact Mass384.12
IUPAC Name[4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCN(c2cc3ccccc3nc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O2S/c21-17-7-5-15(6-8-17)20-19(13-16-3-1-2-4-18(16)22-20)24-11-9-23(10-12-24)14-27(25)26/h1-8,13H,9-12,14H2,(H,25,26)/p-1
InChIKeyGEMWVLZURVERKI-UHFFFAOYSA-M
XLogP3.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate?
The IUPAC name of [4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate (CID 174710660) is [4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate.
What is the SMILES notation for [4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate?
The canonical SMILES for [4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate is O=S([O-])CN1CCN(c2cc3ccccc3nc2-c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate?
The InChIKey is GEMWVLZURVERKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20FN3O2S/c21-17-7-5-15(6-8-17)20-19(13-16-3-1-2-4-18(16)22-20)24-11-9-23(10-12-24)14-27(25)26/h1-8,13H,9-12,14H2,(H,25,26)/p-1.
What are the key properties of [4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate?
[4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate has a molecular weight of 384.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)quinolin-3-yl]piperazin-1-yl]methanesulfinate is sourced from PubChem (CID 174710660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).