4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine

C18H21NO5S2 — CID 90586579

IUPAC4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C18H21NO5S2/c1-25(20,21)17-11-13-19(14-12-17)26(22,23)18-9-7-16(8-10-18)24-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3
InChIKeyOTYFHCAUGDILOW-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.68
Rot. Bonds5

About 4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine

4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine (PubChem CID 90586579) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine
PubChem CID90586579
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C18H21NO5S2/c1-25(20,21)17-11-13-19(14-12-17)26(22,23)18-9-7-16(8-10-18)24-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3
InChIKeyOTYFHCAUGDILOW-UHFFFAOYSA-N
XLogP2.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
3-(2-methylpropylsulfonyl)-1-(4-phenoxyphenyl)sulfonylazetidine
CID 90594404
1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine
CID 91806952
N-methyl-1-[4-(3-methylphenoxy)phenyl]sulfonylpiperidin-4-amine
CID 119979765
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585253
4-(4-fluorophenyl)sulfonyl-1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidine
CID 90589932
3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 852139
3-(2-methylpiperidin-1-yl)-6-[4-(4-phenoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121053184
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
molecular hydrogen;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 142409926

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine?
The IUPAC name of 4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine (CID 90586579) is 4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine?
The canonical SMILES for 4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine is CS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine?
The InChIKey is OTYFHCAUGDILOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-25(20,21)17-11-13-19(14-12-17)26(22,23)18-9-7-16(8-10-18)24-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3.
What are the key properties of 4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine?
4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine has a molecular weight of 395.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine is sourced from PubChem (CID 90586579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).