4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine

C25H32N2O4S — CID 20689401

IUPAC4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine
SMILESO=S(=O)(c1ccccc1)c1ccc(C2(C3CCN(C4CCNCC4)CC3)OCCO2)cc1
InChIInChI=1S/C25H32N2O4S/c28-32(29,23-4-2-1-3-5-23)24-8-6-20(7-9-24)25(30-18-19-31-25)21-12-16-27(17-13-21)22-10-14-26-15-11-22/h1-9,21-22,26H,10-19H2
InChIKeyAFGCYLQBAYVGOP-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.18
Rot. Bonds5

About 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine

4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine (PubChem CID 20689401) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine.

Molecular Properties

Compound Name4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine
PubChem CID20689401
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine
SMILESO=S(=O)(c1ccccc1)c1ccc(C2(C3CCN(C4CCNCC4)CC3)OCCO2)cc1
InChIInChI=1S/C25H32N2O4S/c28-32(29,23-4-2-1-3-5-23)24-8-6-20(7-9-24)25(30-18-19-31-25)21-12-16-27(17-13-21)22-10-14-26-15-11-22/h1-9,21-22,26H,10-19H2
InChIKeyAFGCYLQBAYVGOP-UHFFFAOYSA-N
XLogP3.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine?
The IUPAC name of 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine (CID 20689401) is 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine.
What is the SMILES notation for 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine?
The canonical SMILES for 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine is O=S(=O)(c1ccccc1)c1ccc(C2(C3CCN(C4CCNCC4)CC3)OCCO2)cc1.
What is the InChIKey of 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine?
The InChIKey is AFGCYLQBAYVGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c28-32(29,23-4-2-1-3-5-23)24-8-6-20(7-9-24)25(30-18-19-31-25)21-12-16-27(17-13-21)22-10-14-26-15-11-22/h1-9,21-22,26H,10-19H2.
What are the key properties of 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine?
4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine has a molecular weight of 456.61 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine is sourced from PubChem (CID 20689401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).