2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide

C21H23Cl3N2O4S — CID 110080810

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)ccc1Cl
InChIInChI=1S/C21H23Cl3N2O4S/c1-14-10-16(3-4-17(14)23)30-13-21(12-20(25)27)6-8-26(9-7-21)31(28,29)19-5-2-15(22)11-18(19)24/h2-5,10-11H,6-9,12-13H2,1H3,(H2,25,27)
InChIKeyQPQQETHVBYURKC-UHFFFAOYSA-N
MW505.85 g/mol
LogP4.68
Rot. Bonds7

About 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide (PubChem CID 110080810) has the molecular formula C21H23Cl3N2O4S and a molecular weight of 505.85 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide
PubChem CID110080810
Molecular FormulaC21H23Cl3N2O4S
Molecular Weight505.85 g/mol
Exact Mass504.04
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)ccc1Cl
InChIInChI=1S/C21H23Cl3N2O4S/c1-14-10-16(3-4-17(14)23)30-13-21(12-20(25)27)6-8-26(9-7-21)31(28,29)19-5-2-15(22)11-18(19)24/h2-5,10-11H,6-9,12-13H2,1H3,(H2,25,27)
InChIKeyQPQQETHVBYURKC-UHFFFAOYSA-N
XLogP4.68
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.85
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080808
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080806
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide
CID 110080804
2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080708
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
CID 110080780
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
CID 110080789
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 125022910
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080496
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080592
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide
CID 124957242
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide (CID 110080810) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide is Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide?
The InChIKey is QPQQETHVBYURKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O4S/c1-14-10-16(3-4-17(14)23)30-13-21(12-20(25)27)6-8-26(9-7-21)31(28,29)19-5-2-15(22)11-18(19)24/h2-5,10-11H,6-9,12-13H2,1H3,(H2,25,27).
What are the key properties of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide?
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide has a molecular weight of 505.85 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide is sourced from PubChem (CID 110080810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).