2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide

C20H21ClF2N2O4S — CID 125006010

IUPAC2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
SMILESNC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C20H21ClF2N2O4S/c21-14-3-1-4-16(9-14)29-13-20(11-19(24)26)7-2-8-25(12-20)30(27,28)18-6-5-15(22)10-17(18)23/h1,3-6,9-10H,2,7-8,11-13H2,(H2,24,26)/t20-/m1/s1
InChIKeyUDBIZMCDMCIXFU-HXUWFJFHSA-N
MW458.91 g/mol
LogP3.34
Rot. Bonds7

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

2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide (PubChem CID 125006010) has the molecular formula C20H21ClF2N2O4S and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
PubChem CID125006010
Molecular FormulaC20H21ClF2N2O4S
Molecular Weight458.91 g/mol
Exact Mass458.09
IUPAC Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
SMILESNC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C20H21ClF2N2O4S/c21-14-3-1-4-16(9-14)29-13-20(11-19(24)26)7-2-8-25(12-20)30(27,28)18-6-5-15(22)10-17(18)23/h1,3-6,9-10H,2,7-8,11-13H2,(H2,24,26)/t20-/m1/s1
InChIKeyUDBIZMCDMCIXFU-HXUWFJFHSA-N
XLogP3.34
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 110079621
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-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
CID 125003520
2-[(3R)-1-(2,4-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022566
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
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-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide
CID 124962740
2-[4-[(3-chlorophenoxy)methyl]-1-(2,4-difluorobenzoyl)piperidin-4-yl]acetamide
CID 110079867
2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124974359

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide?
The IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide (CID 125006010) is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide is NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide?
The InChIKey is UDBIZMCDMCIXFU-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21ClF2N2O4S/c21-14-3-1-4-16(9-14)29-13-20(11-19(24)26)7-2-8-25(12-20)30(27,28)18-6-5-15(22)10-17(18)23/h1,3-6,9-10H,2,7-8,11-13H2,(H2,24,26)/t20-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide?
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide has a molecular weight of 458.91 g/mol, XLogP of 3.34, 7 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-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide is sourced from PubChem (CID 125006010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).