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

C22H27Cl2NO3S — CID 162401849

IUPAC4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CCCCOc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H27Cl2NO3S/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
InChIKeyVTTVJHXNTINSMP-UHFFFAOYSA-N
MW456.44 g/mol
LogP5.95
Rot. Bonds8

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

4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 162401849) has the molecular formula C22H27Cl2NO3S and a molecular weight of 456.44 g/mol. Its IUPAC name is 4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID162401849
Molecular FormulaC22H27Cl2NO3S
Molecular Weight456.44 g/mol
Exact Mass455.11
IUPAC Name4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CCCCOc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H27Cl2NO3S/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
InChIKeyVTTVJHXNTINSMP-UHFFFAOYSA-N
XLogP5.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 55.95
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-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 132548322
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 30511430
2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 17494249
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 46294858
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine (CID 162401849) is 4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCC(CCCCOc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is VTTVJHXNTINSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO3S/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-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine?
4-[4-(2,6-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 456.44 g/mol, XLogP of 5.95, 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-dichlorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 162401849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).