4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide

C15H21NO5S — CID 48910823

IUPAC4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide
SMILESCC(=O)c1cccc(OCCCC(=O)NS(=O)(=O)C(C)C)c1
InChIInChI=1S/C15H21NO5S/c1-11(2)22(19,20)16-15(18)8-5-9-21-14-7-4-6-13(10-14)12(3)17/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,16,18)
InChIKeyPUEDOHBBJNNHAJ-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.90
Rot. Bonds8

About 4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide

4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide (PubChem CID 48910823) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide.

Molecular Properties

Compound Name4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide
PubChem CID48910823
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide
SMILESCC(=O)c1cccc(OCCCC(=O)NS(=O)(=O)C(C)C)c1
InChIInChI=1S/C15H21NO5S/c1-11(2)22(19,20)16-15(18)8-5-9-21-14-7-4-6-13(10-14)12(3)17/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,16,18)
InChIKeyPUEDOHBBJNNHAJ-UHFFFAOYSA-N
XLogP1.90
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405
N-(3-acetylphenyl)sulfonyl-4-phenoxybutanamide
CID 55823205
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
4-(3-acetylphenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120654445
4-(3-acetylphenoxy)-N-(1-amino-2-methylpropan-2-yl)butanamide
CID 119524189
1-(3-henicosoxyphenyl)ethanone
CID 23127401
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 119367312
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide?
The IUPAC name of 4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide (CID 48910823) is 4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide.
What is the SMILES notation for 4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide?
The canonical SMILES for 4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide is CC(=O)c1cccc(OCCCC(=O)NS(=O)(=O)C(C)C)c1.
What is the InChIKey of 4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide?
The InChIKey is PUEDOHBBJNNHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11(2)22(19,20)16-15(18)8-5-9-21-14-7-4-6-13(10-14)12(3)17/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,16,18).
What are the key properties of 4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide?
4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide has a molecular weight of 327.40 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenoxy)-N-propan-2-ylsulfonylbutanamide is sourced from PubChem (CID 48910823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).