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

C21H23ClF2N2O4S — CID 110080806

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)ccc1Cl
InChIInChI=1S/C21H23ClF2N2O4S/c1-14-10-15(2-4-17(14)22)30-13-21(12-20(25)27)6-8-26(9-7-21)31(28,29)16-3-5-18(23)19(24)11-16/h2-5,10-11H,6-9,12-13H2,1H3,(H2,25,27)
InChIKeyCSFMOZMTWMRYJF-UHFFFAOYSA-N
MW472.94 g/mol
LogP3.65
Rot. Bonds7

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

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide (PubChem CID 110080806) has the molecular formula C21H23ClF2N2O4S and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide
PubChem CID110080806
Molecular FormulaC21H23ClF2N2O4S
Molecular Weight472.94 g/mol
Exact Mass472.10
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)ccc1Cl
InChIInChI=1S/C21H23ClF2N2O4S/c1-14-10-15(2-4-17(14)22)30-13-21(12-20(25)27)6-8-26(9-7-21)31(28,29)16-3-5-18(23)19(24)11-16/h2-5,10-11H,6-9,12-13H2,1H3,(H2,25,27)
InChIKeyCSFMOZMTWMRYJF-UHFFFAOYSA-N
XLogP3.65
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080810
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide
CID 110080804
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080808
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080592
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-fluorobenzoyl)piperidin-4-yl]acetamide
CID 110080789
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080855
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
CID 110080780
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 125022910
2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080909
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125014466

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide (CID 110080806) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide is Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide?
The InChIKey is CSFMOZMTWMRYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N2O4S/c1-14-10-15(2-4-17(14)22)30-13-21(12-20(25)27)6-8-26(9-7-21)31(28,29)16-3-5-18(23)19(24)11-16/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-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide?
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide has a molecular weight of 472.94 g/mol, XLogP of 3.65, 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-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide is sourced from PubChem (CID 110080806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).