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

C27H38N2O4S — CID 91304939

IUPAC4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane
SMILESCC.O=S(=O)(c1ccccc1)c1ccc(C2(C3CCN(C4CCNCC4)CC3)OCCO2)cc1
InChIInChI=1S/C25H32N2O4S.C2H6/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;1-2/h1-9,21-22,26H,10-19H2;1-2H3
InChIKeyWUXIPSYKVHKHGS-UHFFFAOYSA-N
MW486.68 g/mol
LogP4.21
Rot. Bonds5

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

4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane (PubChem CID 91304939) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane.

Molecular Properties

Compound Name4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane
PubChem CID91304939
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane
SMILESCC.O=S(=O)(c1ccccc1)c1ccc(C2(C3CCN(C4CCNCC4)CC3)OCCO2)cc1
InChIInChI=1S/C25H32N2O4S.C2H6/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;1-2/h1-9,21-22,26H,10-19H2;1-2H3
InChIKeyWUXIPSYKVHKHGS-UHFFFAOYSA-N
XLogP4.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.21
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;ethane?
The IUPAC name of 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane (CID 91304939) is 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane.
What is the SMILES notation for 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane?
The canonical SMILES for 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane is CC.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;ethane?
The InChIKey is WUXIPSYKVHKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S.C2H6/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;1-2/h1-9,21-22,26H,10-19H2;1-2H3.
What are the key properties of 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane?
4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]-1-piperidin-4-ylpiperidine;ethane has a molecular weight of 486.68 g/mol, XLogP of 4.21, 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;ethane is sourced from PubChem (CID 91304939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).