2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide

C21H24Cl2N2O4S — CID 125003520

IUPAC2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C21H24Cl2N2O4S/c22-17-5-1-4-16(10-17)13-30(27,28)25-9-3-8-21(14-25,12-20(24)26)15-29-19-7-2-6-18(23)11-19/h1-2,4-7,10-11H,3,8-9,12-15H2,(H2,24,26)/t21-/m1/s1
InChIKeySSDATDHRDIAHKP-OAQYLSRUSA-N
MW471.41 g/mol
LogP3.86
Rot. Bonds8

About 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide

2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide (PubChem CID 125003520) has the molecular formula C21H24Cl2N2O4S and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
PubChem CID125003520
Molecular FormulaC21H24Cl2N2O4S
Molecular Weight471.41 g/mol
Exact Mass470.08
IUPAC Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C21H24Cl2N2O4S/c22-17-5-1-4-16(10-17)13-30(27,28)25-9-3-8-21(14-25,12-20(24)26)15-29-19-7-2-6-18(23)11-19/h1-2,4-7,10-11H,3,8-9,12-15H2,(H2,24,26)/t21-/m1/s1
InChIKeySSDATDHRDIAHKP-OAQYLSRUSA-N
XLogP3.86
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125014466
2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 110079621
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125006010
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 124971945
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide
CID 124962740
2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016615
2-[3-[(3-chlorophenoxy)methyl]-1-(pyrazine-2-carbonyl)piperidin-3-yl]acetamide
CID 110079451
2-[1-(2,6-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 110081253
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124977428
N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124983540
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl]acetamide
CID 125010812
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]acetamide
CID 124956229

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide (CID 125003520) is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide is NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1.
What is the InChIKey of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide?
The InChIKey is SSDATDHRDIAHKP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4S/c22-17-5-1-4-16(10-17)13-30(27,28)25-9-3-8-21(14-25,12-20(24)26)15-29-19-7-2-6-18(23)11-19/h1-2,4-7,10-11H,3,8-9,12-15H2,(H2,24,26)/t21-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide?
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide has a molecular weight of 471.41 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 125003520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).