N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide

C22H23NO5S — CID 94048113

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide
SMILESCOc1ccc(CNC(=O)CS(=O)(=O)Cc2cccc3ccccc23)cc1OC
InChIInChI=1S/C22H23NO5S/c1-27-20-11-10-16(12-21(20)28-2)13-23-22(24)15-29(25,26)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-12H,13-15H2,1-2H3,(H,23,24)
InChIKeyNZFCFDXITVJELB-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.09
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide (PubChem CID 94048113) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide
PubChem CID94048113
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide
SMILESCOc1ccc(CNC(=O)CS(=O)(=O)Cc2cccc3ccccc23)cc1OC
InChIInChI=1S/C22H23NO5S/c1-27-20-11-10-16(12-21(20)28-2)13-23-22(24)15-29(25,26)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-12H,13-15H2,1-2H3,(H,23,24)
InChIKeyNZFCFDXITVJELB-UHFFFAOYSA-N
XLogP3.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
4-[[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20989299
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860
N-[(3,4-dimethoxyphenyl)methyl]-N'-[(2-fluorophenyl)methyl]propanediamide
CID 108946228
2-[(3-bromophenyl)methylsulfonyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 60573938
N'-(2,6-diethylphenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanediamide
CID 108949921
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)propanamide
CID 110755878
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
N-[(3,4-dimethoxyphenyl)methyl]naphthalene-1-sulfonamide
CID 3801586
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-formylnaphthalen-2-yl)oxyacetamide
CID 7763235
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide (CID 94048113) is N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide is COc1ccc(CNC(=O)CS(=O)(=O)Cc2cccc3ccccc23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide?
The InChIKey is NZFCFDXITVJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-27-20-11-10-16(12-21(20)28-2)13-23-22(24)15-29(25,26)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-12H,13-15H2,1-2H3,(H,23,24).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide has a molecular weight of 413.50 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide is sourced from PubChem (CID 94048113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).