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1076198-82-7 molecular structure
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5-(2-aminopropanoyl)-2-methoxybenzene-1-sulfonamide hydrochloride

ChemBase ID: 160235
Molecular Formular: C10H15ClN2O4S
Molecular Mass: 294.7551
Monoisotopic Mass: 294.04410565
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)C(N)C)S(=O)(=O)N)OC.Cl
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)N)C(=O)C(N)C.Cl
InChI:
InChI=1S/C10H14N2O4S.ClH/c1-6(11)10(13)7-3-4-8(16-2)9(5-7)17(12,14)15;/h3-6H,11H2,1-2H3,(H2,12,14,15);1H
InChIKey:
YRTBHJKEELYVGI-UHFFFAOYSA-N

Cite this record

CBID:160235 http://www.chembase.cn/molecule-160235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-aminopropanoyl)-2-methoxybenzene-1-sulfonamide hydrochloride
IUPAC Traditional name
5-(2-aminopropanoyl)-2-methoxybenzenesulfonamide hydrochloride
Synonyms
5-(2-Amino-1-oxopropyl)-2-methoxybenzenesulfonamide Hydrochloride
2-Amino-1-(4'-methoxy-3'-sulfonamidophenyl)-2-propanone Hydrochloride
CAS Number
1076198-82-7
PubChem SID
162254370
PubChem CID
46780299

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A611956 external link Add to cart
PubChem 46780299 external link
Data Source Data ID Price
TRC
A611956 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.44008  H Acceptors
H Donor LogD (pH = 5.5) -2.3638659 
LogD (pH = 7.4) -0.74651927  Log P -0.5148386 
Molar Refractivity 62.9355 cm3 Polarizability 25.291975 Å3
Polar Surface Area 112.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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