4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide

C24H28FN3O4S2 — CID 73297277

IUPAC4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3nccs3)CC2)cc1
InChIInChI=1S/C24H28FN3O4S2/c25-20-4-1-3-19(17-20)24(29,23-27-11-16-33-23)18-9-13-28(14-10-18)12-2-15-32-21-5-7-22(8-6-21)34(26,30)31/h1,3-8,11,16-18,29H,2,9-10,12-15H2,(H2,26,30,31)
InChIKeyNLPDQBANAXKJTJ-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.35
Rot. Bonds9

About 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide

4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide (PubChem CID 73297277) has the molecular formula C24H28FN3O4S2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide
PubChem CID73297277
Molecular FormulaC24H28FN3O4S2
Molecular Weight505.64 g/mol
Exact Mass505.15
IUPAC Name4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3nccs3)CC2)cc1
InChIInChI=1S/C24H28FN3O4S2/c25-20-4-1-3-19(17-20)24(29,23-27-11-16-33-23)18-9-13-28(14-10-18)12-2-15-32-21-5-7-22(8-6-21)34(26,30)31/h1,3-8,11,16-18,29H,2,9-10,12-15H2,(H2,26,30,31)
InChIKeyNLPDQBANAXKJTJ-UHFFFAOYSA-N
XLogP3.35
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide?
The IUPAC name of 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide (CID 73297277) is 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3nccs3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide?
The InChIKey is NLPDQBANAXKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S2/c25-20-4-1-3-19(17-20)24(29,23-27-11-16-33-23)18-9-13-28(14-10-18)12-2-15-32-21-5-7-22(8-6-21)34(26,30)31/h1,3-8,11,16-18,29H,2,9-10,12-15H2,(H2,26,30,31).
What are the key properties of 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide?
4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide has a molecular weight of 505.64 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(3-fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide is sourced from PubChem (CID 73297277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).