N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide

C29H31Cl3N2O4S — CID 110080971

IUPACN-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H31Cl3N2O4S/c1-33(18-22-6-3-2-4-7-22)28(35)17-29(21-38-25-11-9-24(30)10-12-25)14-5-15-34(20-29)39(36,37)19-23-8-13-26(31)27(32)16-23/h2-4,6-13,16H,5,14-15,17-21H2,1H3
InChIKeyNZWWLPDIPPUJMT-UHFFFAOYSA-N
MW610.00 g/mol
LogP6.69
Rot. Bonds10

About N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 110080971) has the molecular formula C29H31Cl3N2O4S and a molecular weight of 610.00 g/mol. Its IUPAC name is N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
PubChem CID110080971
Molecular FormulaC29H31Cl3N2O4S
Molecular Weight610.00 g/mol
Exact Mass608.11
IUPAC NameN-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H31Cl3N2O4S/c1-33(18-22-6-3-2-4-7-22)28(35)17-29(21-38-25-11-9-24(30)10-12-25)14-5-15-34(20-29)39(36,37)19-23-8-13-26(31)27(32)16-23/h2-4,6-13,16H,5,14-15,17-21H2,1H3
InChIKeyNZWWLPDIPPUJMT-UHFFFAOYSA-N
XLogP6.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.00
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124983540
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124965551
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124969636
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 110080965
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125014906
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-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-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124940705
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080496
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-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide (CID 110080971) is N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide?
The InChIKey is NZWWLPDIPPUJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N2O4S/c1-33(18-22-6-3-2-4-7-22)28(35)17-29(21-38-25-11-9-24(30)10-12-25)14-5-15-34(20-29)39(36,37)19-23-8-13-26(31)27(32)16-23/h2-4,6-13,16H,5,14-15,17-21H2,1H3.
What are the key properties of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 610.00 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110080971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).