2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide

C20H21Cl3N2O4S — CID 110079621

IUPAC2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide
SMILESNC(=O)CC1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C20H21Cl3N2O4S/c21-14-4-1-5-15(10-14)29-13-20(11-18(24)26)8-3-9-25(12-20)30(27,28)17-7-2-6-16(22)19(17)23/h1-2,4-7,10H,3,8-9,11-13H2,(H2,24,26)
InChIKeyBMDUJWYAPIULBK-UHFFFAOYSA-N
MW491.82 g/mol
LogP4.37
Rot. Bonds7

About 2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide

2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide (PubChem CID 110079621) has the molecular formula C20H21Cl3N2O4S and a molecular weight of 491.82 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide
PubChem CID110079621
Molecular FormulaC20H21Cl3N2O4S
Molecular Weight491.82 g/mol
Exact Mass490.03
IUPAC Name2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide
SMILESNC(=O)CC1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C20H21Cl3N2O4S/c21-14-4-1-5-15(10-14)29-13-20(11-18(24)26)8-3-9-25(12-20)30(27,28)17-7-2-6-16(22)19(17)23/h1-2,4-7,10H,3,8-9,11-13H2,(H2,24,26)
InChIKeyBMDUJWYAPIULBK-UHFFFAOYSA-N
XLogP4.37
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.82
LogP ≤ 54.37
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-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125006010
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125014466
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
CID 125003520
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 125022550
2-[(3S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124974359
2-[1-(2,6-difluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 110081253
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 125022910
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-3-yl]acetamide
CID 124962740
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124977428
2-[3-[(3-chlorophenoxy)methyl]-1-(pyrazine-2-carbonyl)piperidin-3-yl]acetamide
CID 110079451

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide?
The IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide (CID 110079621) is 2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide is NC(=O)CC1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1.
What is the InChIKey of 2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide?
The InChIKey is BMDUJWYAPIULBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O4S/c21-14-4-1-5-15(10-14)29-13-20(11-18(24)26)8-3-9-25(12-20)30(27,28)17-7-2-6-16(22)19(17)23/h1-2,4-7,10H,3,8-9,11-13H2,(H2,24,26).
What are the key properties of 2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide?
2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide has a molecular weight of 491.82 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenoxy)methyl]-1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]acetamide is sourced from PubChem (CID 110079621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).