2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C25H30F2N2O4S — CID 125022566

IUPAC2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCCCC1
InChIInChI=1S/C25H30F2N2O4S/c26-20-10-11-23(22(27)16-20)34(31,32)29-15-7-12-25(18-29,19-33-21-8-3-1-4-9-21)17-24(30)28-13-5-2-6-14-28/h1,3-4,8-11,16H,2,5-7,12-15,17-19H2/t25-/m1/s1
InChIKeyYRKXOYOEMAUFGA-RUZDIDTESA-N
MW492.59 g/mol
LogP4.22
Rot. Bonds7

About 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125022566) has the molecular formula C25H30F2N2O4S and a molecular weight of 492.59 g/mol. Its IUPAC name is 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID125022566
Molecular FormulaC25H30F2N2O4S
Molecular Weight492.59 g/mol
Exact Mass492.19
IUPAC Name2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCCCC1
InChIInChI=1S/C25H30F2N2O4S/c26-20-10-11-23(22(27)16-20)34(31,32)29-15-7-12-25(18-29,19-33-21-8-3-1-4-9-21)17-24(30)28-13-5-2-6-14-28/h1,3-4,8-11,16H,2,5-7,12-15,17-19H2/t25-/m1/s1
InChIKeyYRKXOYOEMAUFGA-RUZDIDTESA-N
XLogP4.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081474
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080774
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962263
2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016615
2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110081621
2-[1-(4-ethylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081467
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124950284
2-[(3S)-1-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124965702
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124971564
2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000131
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022550

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 125022566) is 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCCCC1.
What is the InChIKey of 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is YRKXOYOEMAUFGA-RUZDIDTESA-N. The full InChI is InChI=1S/C25H30F2N2O4S/c26-20-10-11-23(22(27)16-20)34(31,32)29-15-7-12-25(18-29,19-33-21-8-3-1-4-9-21)17-24(30)28-13-5-2-6-14-28/h1,3-4,8-11,16H,2,5-7,12-15,17-19H2/t25-/m1/s1.
What are the key properties of 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 492.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125022566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).