N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide

C29H34N2O4S — CID 124983540

IUPACN-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C29H34N2O4S/c1-30(21-25-12-5-2-6-13-25)28(32)20-29(24-35-27-16-9-4-10-17-27)18-11-19-31(23-29)36(33,34)22-26-14-7-3-8-15-26/h2-10,12-17H,11,18-24H2,1H3/t29-/m0/s1
InChIKeyNENKSAVWOXRBQZ-LJAQVGFWSA-N
MW506.67 g/mol
LogP4.73
Rot. Bonds10

About N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 124983540) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
PubChem CID124983540
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC NameN-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C29H34N2O4S/c1-30(21-25-12-5-2-6-13-25)28(32)20-29(24-35-27-16-9-4-10-17-27)18-11-19-31(23-29)36(33,34)22-26-14-7-3-8-15-26/h2-10,12-17H,11,18-24H2,1H3/t29-/m0/s1
InChIKeyNENKSAVWOXRBQZ-LJAQVGFWSA-N
XLogP4.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
CID 110080971
N-benzyl-N-methyl-2-[(3S)-1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124946637
N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124940705
2-[(3R)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016615
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110081175
N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 124952996
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-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124963710
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-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124981344
N-benzyl-2-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide (CID 124983540) is N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?
The InChIKey is NENKSAVWOXRBQZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-30(21-25-12-5-2-6-13-25)28(32)20-29(24-35-27-16-9-4-10-17-27)18-11-19-31(23-29)36(33,34)22-26-14-7-3-8-15-26/h2-10,12-17H,11,18-24H2,1H3/t29-/m0/s1.
What are the key properties of N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 506.67 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124983540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).