2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone

C25H31FN2O4S — CID 110081621

IUPAC2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCCC1
InChIInChI=1S/C25H31FN2O4S/c26-22-11-5-6-12-23(22)33(30,31)28-17-13-25(14-18-28,20-32-21-9-3-1-4-10-21)19-24(29)27-15-7-2-8-16-27/h1,3-6,9-12H,2,7-8,13-20H2
InChIKeyQPYMEDQETATHLO-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.08
Rot. Bonds7

About 2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone

2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 110081621) has the molecular formula C25H31FN2O4S and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID110081621
Molecular FormulaC25H31FN2O4S
Molecular Weight474.60 g/mol
Exact Mass474.20
IUPAC Name2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCCC1
InChIInChI=1S/C25H31FN2O4S/c26-22-11-5-6-12-23(22)33(30,31)28-17-13-25(14-18-28,20-32-21-9-3-1-4-10-21)19-24(29)27-15-7-2-8-16-27/h1,3-6,9-12H,2,7-8,13-20H2
InChIKeyQPYMEDQETATHLO-UHFFFAOYSA-N
XLogP4.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080660
2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022566
2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 155990479
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962263
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081474
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022550
2-[(3S)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124965702
2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016615
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
(2R)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124962429
2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000131
2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990467

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone (CID 110081621) is 2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone is O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCCC1.
What is the InChIKey of 2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is QPYMEDQETATHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4S/c26-22-11-5-6-12-23(22)33(30,31)28-17-13-25(14-18-28,20-32-21-9-3-1-4-10-21)19-24(29)27-15-7-2-8-16-27/h1,3-6,9-12H,2,7-8,13-20H2.
What are the key properties of 2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 474.60 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110081621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).