2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide

C21H25BrN2O4S — CID 46294844

IUPAC2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(Br)cc1CNC(=O)CC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25BrN2O4S/c1-28-20-8-7-18(22)14-17(20)15-23-21(25)13-16-9-11-24(12-10-16)29(26,27)19-5-3-2-4-6-19/h2-8,14,16H,9-13,15H2,1H3,(H,23,25)
InChIKeyUANJPQSPOLIANL-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.56
Rot. Bonds7

About 2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide

2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide (PubChem CID 46294844) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide
PubChem CID46294844
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(Br)cc1CNC(=O)CC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25BrN2O4S/c1-28-20-8-7-18(22)14-17(20)15-23-21(25)13-16-9-11-24(12-10-16)29(26,27)19-5-3-2-4-6-19/h2-8,14,16H,9-13,15H2,1H3,(H,23,25)
InChIKeyUANJPQSPOLIANL-UHFFFAOYSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(2-bromophenyl)methyl]acetamide
CID 46294835
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46294811
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 46294839
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-(3-methoxyphenyl)acetamide
CID 110356021
N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 46294858
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 26444974
2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-N-benzylacetamide
CID 91907615
1-(benzenesulfonyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 73401618
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 49172929

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide (CID 46294844) is 2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide is COc1ccc(Br)cc1CNC(=O)CC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide?
The InChIKey is UANJPQSPOLIANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-28-20-8-7-18(22)14-17(20)15-23-21(25)13-16-9-11-24(12-10-16)29(26,27)19-5-3-2-4-6-19/h2-8,14,16H,9-13,15H2,1H3,(H,23,25).
What are the key properties of 2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide?
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide has a molecular weight of 481.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(5-bromo-2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46294844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).