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

C22H27ClN2O4S — CID 110080808

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccccc3C)CC2)ccc1Cl
InChIInChI=1S/C22H27ClN2O4S/c1-16-5-3-4-6-20(16)30(27,28)25-11-9-22(10-12-25,14-21(24)26)15-29-18-7-8-19(23)17(2)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H2,24,26)
InChIKeyUUGKIONREAAWSW-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.68
Rot. Bonds7

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

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide (PubChem CID 110080808) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide
PubChem CID110080808
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccccc3C)CC2)ccc1Cl
InChIInChI=1S/C22H27ClN2O4S/c1-16-5-3-4-6-20(16)30(27,28)25-11-9-22(10-12-25,14-21(24)26)15-29-18-7-8-19(23)17(2)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H2,24,26)
InChIKeyUUGKIONREAAWSW-UHFFFAOYSA-N
XLogP3.68
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.68
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-(3,4-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-[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-[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
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
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
2-[(3S)-1-(2-bromobenzoyl)-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]acetamide
CID 124992539
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]acetamide
CID 124957242
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080855

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide (CID 110080808) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide is Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccccc3C)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide?
The InChIKey is UUGKIONREAAWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-16-5-3-4-6-20(16)30(27,28)25-11-9-22(10-12-25,14-21(24)26)15-29-18-7-8-19(23)17(2)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H2,24,26).
What are the key properties of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide?
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide has a molecular weight of 450.99 g/mol, XLogP of 3.68, 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-methylphenyl)sulfonylpiperidin-4-yl]acetamide is sourced from PubChem (CID 110080808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).