N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide

C28H31BrN2O4S — CID 124940705

IUPACN-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C28H31BrN2O4S/c1-30(20-23-9-4-2-5-10-23)27(32)19-28(22-35-25-11-6-3-7-12-25)17-8-18-31(21-28)36(33,34)26-15-13-24(29)14-16-26/h2-7,9-16H,8,17-22H2,1H3/t28-/m1/s1
InChIKeyAHZPZMVWDOLTKK-MUUNZHRXSA-N
MW571.54 g/mol
LogP5.35
Rot. Bonds9

About N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 124940705) has the molecular formula C28H31BrN2O4S and a molecular weight of 571.54 g/mol. Its IUPAC name is N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
PubChem CID124940705
Molecular FormulaC28H31BrN2O4S
Molecular Weight571.54 g/mol
Exact Mass570.12
IUPAC NameN-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C28H31BrN2O4S/c1-30(20-23-9-4-2-5-10-23)27(32)19-28(22-35-25-11-6-3-7-12-25)17-8-18-31(21-28)36(33,34)26-15-13-24(29)14-16-26/h2-7,9-16H,8,17-22H2,1H3/t28-/m1/s1
InChIKeyAHZPZMVWDOLTKK-MUUNZHRXSA-N
XLogP5.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-methyl-2-[(3S)-1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124946637
N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124983540
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124969636
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-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124963710
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-(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
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110081175
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
CID 110080971
2-[1-(4-ethylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081467
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124977428

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide (CID 124940705) is N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?
The InChIKey is AHZPZMVWDOLTKK-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31BrN2O4S/c1-30(20-23-9-4-2-5-10-23)27(32)19-28(22-35-25-11-6-3-7-12-25)17-8-18-31(21-28)36(33,34)26-15-13-24(29)14-16-26/h2-7,9-16H,8,17-22H2,1H3/t28-/m1/s1.
What are the key properties of N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 571.54 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124940705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).