4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol

C25H32N2O6S — CID 70345618

IUPAC4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol
SMILESO=S(=O)(c1ccc(C2(C3CCN(C4CCNCC4)CC3)OCCO2)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C25H32N2O6S/c28-23-6-5-22(17-24(23)29)34(30,31)21-3-1-18(2-4-21)25(32-15-16-33-25)19-9-13-27(14-10-19)20-7-11-26-12-8-20/h1-6,17,19-20,26,28-29H,7-16H2
InChIKeyJFFOHMLDYWZYNG-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.59
Rot. Bonds5

About 4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol

4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol (PubChem CID 70345618) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol
PubChem CID70345618
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol
SMILESO=S(=O)(c1ccc(C2(C3CCN(C4CCNCC4)CC3)OCCO2)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C25H32N2O6S/c28-23-6-5-22(17-24(23)29)34(30,31)21-3-1-18(2-4-21)25(32-15-16-33-25)19-9-13-27(14-10-19)20-7-11-26-12-8-20/h1-6,17,19-20,26,28-29H,7-16H2
InChIKeyJFFOHMLDYWZYNG-UHFFFAOYSA-N
XLogP2.59
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol?
The IUPAC name of 4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol (CID 70345618) is 4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol.
What is the SMILES notation for 4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol?
The canonical SMILES for 4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol is O=S(=O)(c1ccc(C2(C3CCN(C4CCNCC4)CC3)OCCO2)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol?
The InChIKey is JFFOHMLDYWZYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c28-23-6-5-22(17-24(23)29)34(30,31)21-3-1-18(2-4-21)25(32-15-16-33-25)19-9-13-27(14-10-19)20-7-11-26-12-8-20/h1-6,17,19-20,26,28-29H,7-16H2.
What are the key properties of 4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol?
4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol has a molecular weight of 488.61 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1-piperidin-4-ylpiperidin-4-yl)-1,3-dioxolan-2-yl]phenyl]sulfonylbenzene-1,2-diol is sourced from PubChem (CID 70345618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).