4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride

C27H31ClF2N2O4S — CID 23036324

IUPAC4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H30F2N2O4S.ClH/c28-23-6-2-20(3-7-23)27(32,21-4-8-24(29)9-5-21)22-14-17-31(18-15-22)16-1-19-35-25-10-12-26(13-11-25)36(30,33)34;/h2-13,22,32H,1,14-19H2,(H2,30,33,34);1H
InChIKeyJFYVOCXRIRJLQW-UHFFFAOYSA-N
MW553.07 g/mol
LogP4.45
Rot. Bonds9

About 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride

4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride (PubChem CID 23036324) has the molecular formula C27H31ClF2N2O4S and a molecular weight of 553.07 g/mol. Its IUPAC name is 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride
PubChem CID23036324
Molecular FormulaC27H31ClF2N2O4S
Molecular Weight553.07 g/mol
Exact Mass552.17
IUPAC Name4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H30F2N2O4S.ClH/c28-23-6-2-20(3-7-23)27(32,21-4-8-24(29)9-5-21)22-14-17-31(18-15-22)16-1-19-35-25-10-12-26(13-11-25)36(30,33)34;/h2-13,22,32H,1,14-19H2,(H2,30,33,34);1H
InChIKeyJFYVOCXRIRJLQW-UHFFFAOYSA-N
XLogP4.45
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.07
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride (CID 23036324) is 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride is Cl.NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride?
The InChIKey is JFYVOCXRIRJLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O4S.ClH/c28-23-6-2-20(3-7-23)27(32,21-4-8-24(29)9-5-21)22-14-17-31(18-15-22)16-1-19-35-25-10-12-26(13-11-25)36(30,33)34;/h2-13,22,32H,1,14-19H2,(H2,30,33,34);1H.
What are the key properties of 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride?
4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride has a molecular weight of 553.07 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 23036324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).