2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide

C20H22ClFN2O4S — CID 124971945

IUPAC2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
SMILESNC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C20H22ClFN2O4S/c21-15-5-3-6-16(11-15)28-14-20(12-19(23)25)9-4-10-24(13-20)29(26,27)18-8-2-1-7-17(18)22/h1-3,5-8,11H,4,9-10,12-14H2,(H2,23,25)/t20-/m0/s1
InChIKeyJZSPQXVAEZSXHC-FQEVSTJZSA-N
MW440.92 g/mol
LogP3.20
Rot. Bonds7

About 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide (PubChem CID 124971945) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
PubChem CID124971945
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC Name2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
SMILESNC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C20H22ClFN2O4S/c21-15-5-3-6-16(11-15)28-14-20(12-19(23)25)9-4-10-24(13-20)29(26,27)18-8-2-1-7-17(18)22/h1-3,5-8,11H,4,9-10,12-14H2,(H2,23,25)/t20-/m0/s1
InChIKeyJZSPQXVAEZSXHC-FQEVSTJZSA-N
XLogP3.20
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 53.20
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-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 110079621
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125014466
2-[1-(2,6-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 110081253
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
CID 125003520
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 125022910
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl]acetamide
CID 125010812
2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124974359
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124977428
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide
CID 124962740
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962263
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-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide (CID 124971945) is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide is NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccccc2F)C1.
What is the InChIKey of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide?
The InChIKey is JZSPQXVAEZSXHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22ClFN2O4S/c21-15-5-3-6-16(11-15)28-14-20(12-19(23)25)9-4-10-24(13-20)29(26,27)18-8-2-1-7-17(18)22/h1-3,5-8,11H,4,9-10,12-14H2,(H2,23,25)/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide?
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide has a molecular weight of 440.92 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide is sourced from PubChem (CID 124971945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).