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620986-48-3 molecular structure
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4-acetyl-N-propylbenzene-1-sulfonamide

ChemBase ID: 238386
Molecular Formular: C11H15NO3S
Molecular Mass: 241.3067
Monoisotopic Mass: 241.07726435
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(C(=O)C)cc1)NCCC
Canonical SMILES:
CCCNS(=O)(=O)c1ccc(cc1)C(=O)C
InChI:
InChI=1S/C11H15NO3S/c1-3-8-12-16(14,15)11-6-4-10(5-7-11)9(2)13/h4-7,12H,3,8H2,1-2H3
InChIKey:
OIJSAULUVFXUGK-UHFFFAOYSA-N

Cite this record

CBID:238386 http://www.chembase.cn/molecule-238386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-acetyl-N-propylbenzene-1-sulfonamide
IUPAC Traditional name
4-acetyl-N-propylbenzenesulfonamide
Synonyms
4-acetyl-N-propylbenzenesulfonamide
CAS Number
620986-48-3
MDL Number
MFCD02261911
PubChem SID
164294296
PubChem CID
2064043

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10792 external link Add to cart Please log in.
Data Source Data ID
PubChem 2064043 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.851388  H Acceptors
H Donor LogD (pH = 5.5) 1.2399133 
LogD (pH = 7.4) 1.2385724  Log P 1.2399305 
Molar Refractivity 62.788 cm3 Polarizability 24.8794 Å3
Polar Surface Area 63.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.063 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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