4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide

C26H30FN3O4S — CID 71777750

IUPAC4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3ccccn3)CC2)cc1
InChIInChI=1S/C26H30FN3O4S/c27-22-6-3-5-21(19-22)26(31,25-7-1-2-14-29-25)20-12-16-30(17-13-20)15-4-18-34-23-8-10-24(11-9-23)35(28,32)33/h1-3,5-11,14,19-20,31H,4,12-13,15-18H2,(H2,28,32,33)
InChIKeyINGQKBOOCCZMBG-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.29
Rot. Bonds9

About 4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide

4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide (PubChem CID 71777750) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is 4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide
PubChem CID71777750
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Name4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3ccccn3)CC2)cc1
InChIInChI=1S/C26H30FN3O4S/c27-22-6-3-5-21(19-22)26(31,25-7-1-2-14-29-25)20-12-16-30(17-13-20)15-4-18-34-23-8-10-24(11-9-23)35(28,32)33/h1-3,5-11,14,19-20,31H,4,12-13,15-18H2,(H2,28,32,33)
InChIKeyINGQKBOOCCZMBG-UHFFFAOYSA-N
XLogP3.29
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide?
The IUPAC name of 4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide (CID 71777750) is 4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3ccccn3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide?
The InChIKey is INGQKBOOCCZMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c27-22-6-3-5-21(19-22)26(31,25-7-1-2-14-29-25)20-12-16-30(17-13-20)15-4-18-34-23-8-10-24(11-9-23)35(28,32)33/h1-3,5-11,14,19-20,31H,4,12-13,15-18H2,(H2,28,32,33).
What are the key properties of 4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide?
4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide has a molecular weight of 499.61 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide is sourced from PubChem (CID 71777750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).