4-[(4-acetamidophenyl)sulfonylamino]butanoate

C12H15N2O5S- — CID 2385404

IUPAC4-[(4-acetamidophenyl)sulfonylamino]butanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCCC(=O)[O-])cc1
InChIInChI=1S/C12H16N2O5S/c1-9(15)14-10-4-6-11(7-5-10)20(18,19)13-8-2-3-12(16)17/h4-7,13H,2-3,8H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyOUVNEDIUOZRZKP-UHFFFAOYSA-M
MW299.33 g/mol
LogP-0.55
Rot. Bonds7

About 4-[(4-acetamidophenyl)sulfonylamino]butanoate

4-[(4-acetamidophenyl)sulfonylamino]butanoate (PubChem CID 2385404) has the molecular formula C12H15N2O5S- and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[(4-acetamidophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name4-[(4-acetamidophenyl)sulfonylamino]butanoate
PubChem CID2385404
Molecular FormulaC12H15N2O5S-
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name4-[(4-acetamidophenyl)sulfonylamino]butanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCCC(=O)[O-])cc1
InChIInChI=1S/C12H16N2O5S/c1-9(15)14-10-4-6-11(7-5-10)20(18,19)13-8-2-3-12(16)17/h4-7,13H,2-3,8H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyOUVNEDIUOZRZKP-UHFFFAOYSA-M
XLogP-0.55
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
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-[3-(methylamino)propylsulfamoyl]phenyl]acetamide
CID 43602837
N-[4-(4-aminobutylsulfamoyl)phenyl]acetamide;hydrochloride
CID 120583378
N-[4-(6-chlorohexylsulfamoyl)phenyl]acetamide
CID 107849118
4-(3-carboxylatopropylsulfamoyl)benzoate
CID 2141978
N-[4-[[4-(propylsulfamoyl)phenyl]sulfamoyl]phenyl]acetamide
CID 2134216
N-[4-(hex-5-ynylsulfamoyl)phenyl]acetamide
CID 103756998
N-[4-[[(E)-pent-3-enyl]sulfamoyl]phenyl]acetamide
CID 115628736
N-[4-(3-propoxypropylsulfamoyl)phenyl]acetamide
CID 3728268
N-[4-[3-[dimethoxy(methyl)silyl]propylsulfamoyl]phenyl]acetamide
CID 58129736
N-[2-[(4-acetamidophenyl)sulfonylamino]ethyl]-4-oxopentanamide
CID 108574942
4-[[4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]butanoate
CID 9076361
N-[4-(propylsulfamoyl)phenyl]pentanamide
CID 17321429

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetamidophenyl)sulfonylamino]butanoate?
The IUPAC name of 4-[(4-acetamidophenyl)sulfonylamino]butanoate (CID 2385404) is 4-[(4-acetamidophenyl)sulfonylamino]butanoate.
What is the SMILES notation for 4-[(4-acetamidophenyl)sulfonylamino]butanoate?
The canonical SMILES for 4-[(4-acetamidophenyl)sulfonylamino]butanoate is CC(=O)Nc1ccc(S(=O)(=O)NCCCC(=O)[O-])cc1.
What is the InChIKey of 4-[(4-acetamidophenyl)sulfonylamino]butanoate?
The InChIKey is OUVNEDIUOZRZKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N2O5S/c1-9(15)14-10-4-6-11(7-5-10)20(18,19)13-8-2-3-12(16)17/h4-7,13H,2-3,8H2,1H3,(H,14,15)(H,16,17)/p-1.
What are the key properties of 4-[(4-acetamidophenyl)sulfonylamino]butanoate?
4-[(4-acetamidophenyl)sulfonylamino]butanoate has a molecular weight of 299.33 g/mol, XLogP of -0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetamidophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 2385404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).