3-(4-acetamidophenyl)sulfonylpropyl acetate

C13H17NO5S — CID 86188958

IUPAC3-(4-acetamidophenyl)sulfonylpropyl acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCCOC(C)=O)cc1
InChIInChI=1S/C13H17NO5S/c1-10(15)14-12-4-6-13(7-5-12)20(17,18)9-3-8-19-11(2)16/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyXKDFCWAWMLKIOL-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.37
Rot. Bonds6

About 3-(4-acetamidophenyl)sulfonylpropyl acetate

3-(4-acetamidophenyl)sulfonylpropyl acetate (PubChem CID 86188958) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)sulfonylpropyl acetate.

Molecular Properties

Compound Name3-(4-acetamidophenyl)sulfonylpropyl acetate
PubChem CID86188958
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-(4-acetamidophenyl)sulfonylpropyl acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCCOC(C)=O)cc1
InChIInChI=1S/C13H17NO5S/c1-10(15)14-12-4-6-13(7-5-12)20(17,18)9-3-8-19-11(2)16/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyXKDFCWAWMLKIOL-UHFFFAOYSA-N
XLogP1.37
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.37
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

N-[4-[2-(ethylamino)ethylsulfonyl]phenyl]acetamide
CID 95473955
2-(4-acetamidophenyl)sulfanylethyl acetate
CID 71349184
N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
N-(4-carbamoylsulfonylphenyl)acetamide
CID 117038027
2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride
CID 119913515
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
3-(4-acetamidophenyl)sulfonyl-N-(4-fluorophenyl)propanamide
CID 110420356
ethyl 4-acetamidobenzenesulfonate
CID 91726392
9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564965
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
3-(4-acetamidophenyl)sulfonyl-N,N-dipropylpropanamide
CID 110416392
4-acetamidobenzenesulfonic acid chloride
CID 53446633

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)sulfonylpropyl acetate?
The IUPAC name of 3-(4-acetamidophenyl)sulfonylpropyl acetate (CID 86188958) is 3-(4-acetamidophenyl)sulfonylpropyl acetate.
What is the SMILES notation for 3-(4-acetamidophenyl)sulfonylpropyl acetate?
The canonical SMILES for 3-(4-acetamidophenyl)sulfonylpropyl acetate is CC(=O)Nc1ccc(S(=O)(=O)CCCOC(C)=O)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)sulfonylpropyl acetate?
The InChIKey is XKDFCWAWMLKIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10(15)14-12-4-6-13(7-5-12)20(17,18)9-3-8-19-11(2)16/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-acetamidophenyl)sulfonylpropyl acetate?
3-(4-acetamidophenyl)sulfonylpropyl acetate has a molecular weight of 299.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)sulfonylpropyl acetate is sourced from PubChem (CID 86188958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).