N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide

C28H30ClFN2O4S — CID 124981344

IUPACN-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C28H30ClFN2O4S/c1-31(19-22-7-3-2-4-8-22)27(33)18-28(21-36-25-13-11-23(29)12-14-25)15-6-16-32(20-28)37(34,35)26-10-5-9-24(30)17-26/h2-5,7-14,17H,6,15-16,18-21H2,1H3/t28-/m0/s1
InChIKeyMPNMZTYWLUNNDI-NDEPHWFRSA-N
MW545.08 g/mol
LogP5.38
Rot. Bonds9

About N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide (PubChem CID 124981344) has the molecular formula C28H30ClFN2O4S and a molecular weight of 545.08 g/mol. Its IUPAC name is N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
PubChem CID124981344
Molecular FormulaC28H30ClFN2O4S
Molecular Weight545.08 g/mol
Exact Mass544.16
IUPAC NameN-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C28H30ClFN2O4S/c1-31(19-22-7-3-2-4-8-22)27(33)18-28(21-36-25-13-11-23(29)12-14-25)15-6-16-32(20-28)37(34,35)26-10-5-9-24(30)17-26/h2-5,7-14,17H,6,15-16,18-21H2,1H3/t28-/m0/s1
InChIKeyMPNMZTYWLUNNDI-NDEPHWFRSA-N
XLogP5.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124969636
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124963710
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124965551
N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 124952996
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 110080965
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080938
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
CID 110080971
N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124940705
N-benzyl-N-methyl-2-[(3S)-1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124946637
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080935
N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124983540
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-N-methylacetamide
CID 124971784

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide (CID 124981344) is N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
The InChIKey is MPNMZTYWLUNNDI-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30ClFN2O4S/c1-31(19-22-7-3-2-4-8-22)27(33)18-28(21-36-25-13-11-23(29)12-14-25)15-6-16-32(20-28)37(34,35)26-10-5-9-24(30)17-26/h2-5,7-14,17H,6,15-16,18-21H2,1H3/t28-/m0/s1.
What are the key properties of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide has a molecular weight of 545.08 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124981344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).