N-benzyl-4-(4-methylsulfonylphenoxy)butanamide

C18H21NO4S — CID 51096243

IUPACN-benzyl-4-(4-methylsulfonylphenoxy)butanamide
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-24(21,22)17-11-9-16(10-12-17)23-13-5-8-18(20)19-14-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,19,20)
InChIKeyJSYTWPRNJCZXOY-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.57
Rot. Bonds8

About N-benzyl-4-(4-methylsulfonylphenoxy)butanamide

N-benzyl-4-(4-methylsulfonylphenoxy)butanamide (PubChem CID 51096243) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-benzyl-4-(4-methylsulfonylphenoxy)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-methylsulfonylphenoxy)butanamide
PubChem CID51096243
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-benzyl-4-(4-methylsulfonylphenoxy)butanamide
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-24(21,22)17-11-9-16(10-12-17)23-13-5-8-18(20)19-14-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,19,20)
InChIKeyJSYTWPRNJCZXOY-UHFFFAOYSA-N
XLogP2.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid
CID 119165399
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
N-[(4-methylsulfonylphenyl)methyl]-2-phenoxyacetamide
CID 110784498
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate
CID 97251004
N-benzyl-3-(4-methoxyphenoxy)propanamide
CID 974838
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
4-[(4-phenoxybutanoylamino)methyl]benzamide
CID 51152240
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-methylsulfonylphenoxy)butanamide?
The IUPAC name of N-benzyl-4-(4-methylsulfonylphenoxy)butanamide (CID 51096243) is N-benzyl-4-(4-methylsulfonylphenoxy)butanamide.
What is the SMILES notation for N-benzyl-4-(4-methylsulfonylphenoxy)butanamide?
The canonical SMILES for N-benzyl-4-(4-methylsulfonylphenoxy)butanamide is CS(=O)(=O)c1ccc(OCCCC(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-(4-methylsulfonylphenoxy)butanamide?
The InChIKey is JSYTWPRNJCZXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-24(21,22)17-11-9-16(10-12-17)23-13-5-8-18(20)19-14-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,19,20).
What are the key properties of N-benzyl-4-(4-methylsulfonylphenoxy)butanamide?
N-benzyl-4-(4-methylsulfonylphenoxy)butanamide has a molecular weight of 347.44 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-methylsulfonylphenoxy)butanamide is sourced from PubChem (CID 51096243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).