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

C28H29ClF2N2O4S — CID 124969636

IUPACN-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H29ClF2N2O4S/c1-32(18-21-6-3-2-4-7-21)27(34)17-28(20-37-23-10-8-22(29)9-11-23)14-5-15-33(19-28)38(35,36)24-12-13-25(30)26(31)16-24/h2-4,6-13,16H,5,14-15,17-20H2,1H3/t28-/m0/s1
InChIKeyJKFTWNFJSROXCF-NDEPHWFRSA-N
MW563.07 g/mol
LogP5.52
Rot. Bonds9

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

N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide (PubChem CID 124969636) has the molecular formula C28H29ClF2N2O4S and a molecular weight of 563.07 g/mol. Its IUPAC name is N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
PubChem CID124969636
Molecular FormulaC28H29ClF2N2O4S
Molecular Weight563.07 g/mol
Exact Mass562.15
IUPAC NameN-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H29ClF2N2O4S/c1-32(18-21-6-3-2-4-7-21)27(34)17-28(20-37-23-10-8-22(29)9-11-23)14-5-15-33(19-28)38(35,36)24-12-13-25(30)26(31)16-24/h2-4,6-13,16H,5,14-15,17-20H2,1H3/t28-/m0/s1
InChIKeyJKFTWNFJSROXCF-NDEPHWFRSA-N
XLogP5.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.07
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124981344
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-2-[3-[(4-chlorophenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 110080965
N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124940705
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-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
CID 110080971
2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080909
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-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080496

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide (CID 124969636) is N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
The InChIKey is JKFTWNFJSROXCF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29ClF2N2O4S/c1-32(18-21-6-3-2-4-7-21)27(34)17-28(20-37-23-10-8-22(29)9-11-23)14-5-15-33(19-28)38(35,36)24-12-13-25(30)26(31)16-24/h2-4,6-13,16H,5,14-15,17-20H2,1H3/t28-/m0/s1.
What are the key properties of N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide has a molecular weight of 563.07 g/mol, XLogP of 5.52, 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-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124969636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).