4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine

C21H25NO4S — CID 163899887

IUPAC4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine
SMILESCc1ccc(S(=O)(=O)c2ccc(C3(C4CCNCC4)OCCO3)cc2)cc1
InChIInChI=1S/C21H25NO4S/c1-16-2-6-19(7-3-16)27(23,24)20-8-4-17(5-9-20)21(25-14-15-26-21)18-10-12-22-13-11-18/h2-9,18,22H,10-15H2,1H3
InChIKeyQIWRJJLDQVGPQD-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.03
Rot. Bonds4

About 4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine

4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine (PubChem CID 163899887) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine.

Molecular Properties

Compound Name4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine
PubChem CID163899887
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine
SMILESCc1ccc(S(=O)(=O)c2ccc(C3(C4CCNCC4)OCCO3)cc2)cc1
InChIInChI=1S/C21H25NO4S/c1-16-2-6-19(7-3-16)27(23,24)20-8-4-17(5-9-20)21(25-14-15-26-21)18-10-12-22-13-11-18/h2-9,18,22H,10-15H2,1H3
InChIKeyQIWRJJLDQVGPQD-UHFFFAOYSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine?
The IUPAC name of 4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine (CID 163899887) is 4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine.
What is the SMILES notation for 4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine?
The canonical SMILES for 4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine is Cc1ccc(S(=O)(=O)c2ccc(C3(C4CCNCC4)OCCO3)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine?
The InChIKey is QIWRJJLDQVGPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-16-2-6-19(7-3-16)27(23,24)20-8-4-17(5-9-20)21(25-14-15-26-21)18-10-12-22-13-11-18/h2-9,18,22H,10-15H2,1H3.
What are the key properties of 4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine?
4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine has a molecular weight of 387.50 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methylphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidine is sourced from PubChem (CID 163899887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).