6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate

C18H22N3O2S- — CID 129173932

IUPAC6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate
SMILESO=S([O-])c1ccc(NCc2cccc(CN3CCCCC3)c2)nc1
InChIInChI=1S/C18H23N3O2S/c22-24(23)17-7-8-18(20-13-17)19-12-15-5-4-6-16(11-15)14-21-9-2-1-3-10-21/h4-8,11,13H,1-3,9-10,12,14H2,(H,19,20)(H,22,23)/p-1
InChIKeyLCBDOVKKFGNIFM-UHFFFAOYSA-M
MW344.46 g/mol
LogP2.92
Rot. Bonds6

About 6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate

6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate (PubChem CID 129173932) has the molecular formula C18H22N3O2S- and a molecular weight of 344.46 g/mol. Its IUPAC name is 6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate.

Molecular Properties

Compound Name6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate
PubChem CID129173932
Molecular FormulaC18H22N3O2S-
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate
SMILESO=S([O-])c1ccc(NCc2cccc(CN3CCCCC3)c2)nc1
InChIInChI=1S/C18H23N3O2S/c22-24(23)17-7-8-18(20-13-17)19-12-15-5-4-6-16(11-15)14-21-9-2-1-3-10-21/h4-8,11,13H,1-3,9-10,12,14H2,(H,19,20)(H,22,23)/p-1
InChIKeyLCBDOVKKFGNIFM-UHFFFAOYSA-M
XLogP2.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
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 6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate?
The IUPAC name of 6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate (CID 129173932) is 6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate.
What is the SMILES notation for 6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate?
The canonical SMILES for 6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate is O=S([O-])c1ccc(NCc2cccc(CN3CCCCC3)c2)nc1.
What is the InChIKey of 6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate?
The InChIKey is LCBDOVKKFGNIFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N3O2S/c22-24(23)17-7-8-18(20-13-17)19-12-15-5-4-6-16(11-15)14-21-9-2-1-3-10-21/h4-8,11,13H,1-3,9-10,12,14H2,(H,19,20)(H,22,23)/p-1.
What are the key properties of 6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate?
6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate has a molecular weight of 344.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-3-sulfinate is sourced from PubChem (CID 129173932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).