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329939-43-7 molecular structure
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4-bromo-N-[(4-methoxyphenyl)methyl]benzene-1-sulfonamide

ChemBase ID: 90117
Molecular Formular: C14H14BrNO3S
Molecular Mass: 356.23486
Monoisotopic Mass: 354.98777631
SMILES and InChIs

SMILES:
Brc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)Br
InChI:
InChI=1S/C14H14BrNO3S/c1-19-13-6-2-11(3-7-13)10-16-20(17,18)14-8-4-12(15)5-9-14/h2-9,16H,10H2,1H3
InChIKey:
HKTIXZGUJGCYDO-UHFFFAOYSA-N

Cite this record

CBID:90117 http://www.chembase.cn/molecule-90117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N-[(4-methoxyphenyl)methyl]benzene-1-sulfonamide
IUPAC Traditional name
4-bromo-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
Synonyms
4-Bromo-N-(4-methoxybenzyl)benzenesulphonamide
4-Bromo-N-(4-methoxybenzyl)benzenesulfonamide
CAS Number
329939-43-7
PubChem SID
162076972
PubChem CID
986643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 986643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.608561  H Acceptors
H Donor LogD (pH = 5.5) 3.138477 
LogD (pH = 7.4) 3.1361349  Log P 3.1385071 
Molar Refractivity 81.8112 cm3 Polarizability 32.360153 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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