3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine

C25H26FNO2S — CID 122380273

IUPAC3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)(F)CC(c3ccccc3)(c3ccccc3)C2)cc1
InChIInChI=1S/C25H26FNO2S/c1-20-13-15-23(16-14-20)30(28,29)27-18-24(2,26)17-25(19-27,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16H,17-19H2,1-2H3
InChIKeyAKHKCMIMEOOYHE-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.10
Rot. Bonds4

About 3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine

3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine (PubChem CID 122380273) has the molecular formula C25H26FNO2S and a molecular weight of 423.55 g/mol. Its IUPAC name is 3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine.

Molecular Properties

Compound Name3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine
PubChem CID122380273
Molecular FormulaC25H26FNO2S
Molecular Weight423.55 g/mol
Exact Mass423.17
IUPAC Name3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)(F)CC(c3ccccc3)(c3ccccc3)C2)cc1
InChIInChI=1S/C25H26FNO2S/c1-20-13-15-23(16-14-20)30(28,29)27-18-24(2,26)17-25(19-27,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16H,17-19H2,1-2H3
InChIKeyAKHKCMIMEOOYHE-UHFFFAOYSA-N
XLogP5.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine?
The IUPAC name of 3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine (CID 122380273) is 3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine.
What is the SMILES notation for 3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine?
The canonical SMILES for 3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine is Cc1ccc(S(=O)(=O)N2CC(C)(F)CC(c3ccccc3)(c3ccccc3)C2)cc1.
What is the InChIKey of 3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine?
The InChIKey is AKHKCMIMEOOYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO2S/c1-20-13-15-23(16-14-20)30(28,29)27-18-24(2,26)17-25(19-27,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16H,17-19H2,1-2H3.
What are the key properties of 3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine?
3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine has a molecular weight of 423.55 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5,5-diphenylpiperidine is sourced from PubChem (CID 122380273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).