4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine

C22H27F2NO3S — CID 132548322

IUPAC4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CCCCOc3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C22H27F2NO3S/c1-17-8-10-19(11-9-17)29(26,27)25-14-12-18(13-15-25)5-2-3-16-28-22-20(23)6-4-7-21(22)24/h4,6-11,18H,2-3,5,12-16H2,1H3
InChIKeyMHDHDOJTVJRBRG-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.92
Rot. Bonds8

About 4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine

4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 132548322) has the molecular formula C22H27F2NO3S and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID132548322
Molecular FormulaC22H27F2NO3S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Name4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CCCCOc3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C22H27F2NO3S/c1-17-8-10-19(11-9-17)29(26,27)25-14-12-18(13-15-25)5-2-3-16-28-22-20(23)6-4-7-21(22)24/h4,6-11,18H,2-3,5,12-16H2,1H3
InChIKeyMHDHDOJTVJRBRG-UHFFFAOYSA-N
XLogP4.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 162401849
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
N-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-4-amine
CID 3977208
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide
CID 142457941
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene
CID 142175614
5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
CID 78901348
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine (CID 132548322) is 4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCC(CCCCOc3c(F)cccc3F)CC2)cc1.
What is the InChIKey of 4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is MHDHDOJTVJRBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO3S/c1-17-8-10-19(11-9-17)29(26,27)25-14-12-18(13-15-25)5-2-3-16-28-22-20(23)6-4-7-21(22)24/h4,6-11,18H,2-3,5,12-16H2,1H3.
What are the key properties of 4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine?
4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 423.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 132548322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).