2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C26H33FN2O4S — CID 110081474

IUPAC2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCC(COc2ccccc2)(CC(=O)N2CCCCC2)C1
InChIInChI=1S/C26H33FN2O4S/c1-21-17-22(27)11-12-24(21)34(31,32)29-16-8-13-26(19-29,20-33-23-9-4-2-5-10-23)18-25(30)28-14-6-3-7-15-28/h2,4-5,9-12,17H,3,6-8,13-16,18-20H2,1H3
InChIKeyCAXZAJJKEYSMPA-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.39
Rot. Bonds7

About 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110081474) has the molecular formula C26H33FN2O4S and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110081474
Molecular FormulaC26H33FN2O4S
Molecular Weight488.63 g/mol
Exact Mass488.21
IUPAC Name2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCC(COc2ccccc2)(CC(=O)N2CCCCC2)C1
InChIInChI=1S/C26H33FN2O4S/c1-21-17-22(27)11-12-24(21)34(31,32)29-16-8-13-26(19-29,20-33-23-9-4-2-5-10-23)18-25(30)28-14-6-3-7-15-28/h2,4-5,9-12,17H,3,6-8,13-16,18-20H2,1H3
InChIKeyCAXZAJJKEYSMPA-UHFFFAOYSA-N
XLogP4.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022566
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124950284
2-[1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081524
2-[1-(4-ethylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081467
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 125022910
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124971564
2-[(3S)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124965702
2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000131
2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016615
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962263
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080774
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110081474) is 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is Cc1cc(F)ccc1S(=O)(=O)N1CCCC(COc2ccccc2)(CC(=O)N2CCCCC2)C1.
What is the InChIKey of 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is CAXZAJJKEYSMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O4S/c1-21-17-22(27)11-12-24(21)34(31,32)29-16-8-13-26(19-29,20-33-23-9-4-2-5-10-23)18-25(30)28-14-6-3-7-15-28/h2,4-5,9-12,17H,3,6-8,13-16,18-20H2,1H3.
What are the key properties of 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 488.63 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110081474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).