4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine

C21H27NO3S — CID 110357854

IUPAC4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine
SMILESCOC(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1
InChIInChI=1S/C21H27NO3S/c1-17-7-6-8-18(15-17)16-26(23,24)22-13-11-20(12-14-22)21(25-2)19-9-4-3-5-10-19/h3-10,15,20-21H,11-14,16H2,1-2H3
InChIKeyKSLOFBBOXQPHOW-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.92
Rot. Bonds6

About 4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine

4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine (PubChem CID 110357854) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine.

Molecular Properties

Compound Name4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine
PubChem CID110357854
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine
SMILESCOC(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1
InChIInChI=1S/C21H27NO3S/c1-17-7-6-8-18(15-17)16-26(23,24)22-13-11-20(12-14-22)21(25-2)19-9-4-3-5-10-19/h3-10,15,20-21H,11-14,16H2,1-2H3
InChIKeyKSLOFBBOXQPHOW-UHFFFAOYSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46772832
3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 90584961
1-[(3-methylphenyl)methylsulfonyl]-N-[(2-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 43916659
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
1-(4-methoxy-2-methylphenyl)sulfonyl-4-[methoxy(phenyl)methyl]piperidine
CID 110357844
3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine
CID 90559757
2-(4-methoxyphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350015
3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156772
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281

Frequently Asked Questions

What is the IUPAC name of 4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine?
The IUPAC name of 4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine (CID 110357854) is 4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine.
What is the SMILES notation for 4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine?
The canonical SMILES for 4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine is COC(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1.
What is the InChIKey of 4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine?
The InChIKey is KSLOFBBOXQPHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-17-7-6-8-18(15-17)16-26(23,24)22-13-11-20(12-14-22)21(25-2)19-9-4-3-5-10-19/h3-10,15,20-21H,11-14,16H2,1-2H3.
What are the key properties of 4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine?
4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine has a molecular weight of 373.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxy(phenyl)methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine is sourced from PubChem (CID 110357854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).