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428471-30-1 molecular structure
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5-bromo-N,N-diethyl-2-methoxybenzene-1-sulfonamide

ChemBase ID: 92689
Molecular Formular: C11H16BrNO3S
Molecular Mass: 322.21864
Monoisotopic Mass: 321.00342638
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(ccc(c1)Br)OC)N(CC)CC
Canonical SMILES:
CCN(S(=O)(=O)c1cc(Br)ccc1OC)CC
InChI:
InChI=1S/C11H16BrNO3S/c1-4-13(5-2)17(14,15)11-8-9(12)6-7-10(11)16-3/h6-8H,4-5H2,1-3H3
InChIKey:
OITONLXAEQJJKF-UHFFFAOYSA-N

Cite this record

CBID:92689 http://www.chembase.cn/molecule-92689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N,N-diethyl-2-methoxybenzene-1-sulfonamide
IUPAC Traditional name
5-bromo-N,N-diethyl-2-methoxybenzenesulfonamide
Synonyms
5-Bromo-N,N-diethyl-2-methoxybenzenesulphonamide 98%
CAS Number
428471-30-1
MDL Number
MFCD02919424
PubChem SID
162079387
PubChem CID
882981

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 882981 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.351326  LogD (pH = 7.4) 2.351326 
Log P 2.351326  Molar Refractivity 71.5925 cm3
Polarizability 28.372906 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
90-94°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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