2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide

C21H24ClFN2O4S — CID 125022910

IUPAC2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(N)=O)C1
InChIInChI=1S/C21H24ClFN2O4S/c1-15-11-17(23)5-8-19(15)30(27,28)25-10-2-9-21(13-25,12-20(24)26)14-29-18-6-3-16(22)4-7-18/h3-8,11H,2,9-10,12-14H2,1H3,(H2,24,26)/t21-/m1/s1
InChIKeyYTZOIQCMRWVAIV-OAQYLSRUSA-N
MW454.95 g/mol
LogP3.51
Rot. Bonds7

About 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide

2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide (PubChem CID 125022910) has the molecular formula C21H24ClFN2O4S and a molecular weight of 454.95 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
PubChem CID125022910
Molecular FormulaC21H24ClFN2O4S
Molecular Weight454.95 g/mol
Exact Mass454.11
IUPAC Name2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(N)=O)C1
InChIInChI=1S/C21H24ClFN2O4S/c1-15-11-17(23)5-8-19(15)30(27,28)25-10-2-9-21(13-25,12-20(24)26)14-29-18-6-3-16(22)4-7-18/h3-8,11H,2,9-10,12-14H2,1H3,(H2,24,26)/t21-/m1/s1
InChIKeyYTZOIQCMRWVAIV-OAQYLSRUSA-N
XLogP3.51
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125006010
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124950284
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-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 124971945
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125014466
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124977428
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913
2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 110079621
2-[1-(2,6-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 110081253
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124991481
2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022566

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide?
The IUPAC name of 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide (CID 125022910) is 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide is Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(N)=O)C1.
What is the InChIKey of 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide?
The InChIKey is YTZOIQCMRWVAIV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24ClFN2O4S/c1-15-11-17(23)5-8-19(15)30(27,28)25-10-2-9-21(13-25,12-20(24)26)14-29-18-6-3-16(22)4-7-18/h3-8,11H,2,9-10,12-14H2,1H3,(H2,24,26)/t21-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide?
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide has a molecular weight of 454.95 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide is sourced from PubChem (CID 125022910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).