1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine

C27H30ClNO3S — CID 142782102

IUPAC1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCCC3CCN(Cc4cccc(Cl)c4)CC3)cc2)cc1
InChIInChI=1S/C27H30ClNO3S/c1-33(30,31)27-11-7-24(8-12-27)23-5-9-26(10-6-23)32-18-15-21-13-16-29(17-14-21)20-22-3-2-4-25(28)19-22/h2-12,19,21H,13-18,20H2,1H3
InChIKeyWLLIBJDIEZYODP-UHFFFAOYSA-N
MW484.06 g/mol
LogP6.09
Rot. Bonds8

About 1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine

1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine (PubChem CID 142782102) has the molecular formula C27H30ClNO3S and a molecular weight of 484.06 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine
PubChem CID142782102
Molecular FormulaC27H30ClNO3S
Molecular Weight484.06 g/mol
Exact Mass483.16
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCCC3CCN(Cc4cccc(Cl)c4)CC3)cc2)cc1
InChIInChI=1S/C27H30ClNO3S/c1-33(30,31)27-11-7-24(8-12-27)23-5-9-26(10-6-23)32-18-15-21-13-16-29(17-14-21)20-22-3-2-4-25(28)19-22/h2-12,19,21H,13-18,20H2,1H3
InChIKeyWLLIBJDIEZYODP-UHFFFAOYSA-N
XLogP6.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.06
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 8746856
1-chloro-3-[2-(4-methylsulfonylphenoxy)ethoxy]benzene
CID 51191187
4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide
CID 162364697
4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
1-[(2-chlorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
CID 66673492
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 70206576
1-[(3-chlorophenyl)methyl]-N-[1-(4-methylsulfonylphenyl)propyl]piperidine-4-carboxamide
CID 46766881
1-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 12641838
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
CID 67812960

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine (CID 142782102) is 1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine is CS(=O)(=O)c1ccc(-c2ccc(OCCC3CCN(Cc4cccc(Cl)c4)CC3)cc2)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine?
The InChIKey is WLLIBJDIEZYODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO3S/c1-33(30,31)27-11-7-24(8-12-27)23-5-9-26(10-6-23)32-18-15-21-13-16-29(17-14-21)20-22-3-2-4-25(28)19-22/h2-12,19,21H,13-18,20H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine?
1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine has a molecular weight of 484.06 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine is sourced from PubChem (CID 142782102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).