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850429-67-3 molecular structure
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N-benzyl-3-bromo-4-methylbenzene-1-sulfonamide

ChemBase ID: 90037
Molecular Formular: C14H14BrNO2S
Molecular Mass: 340.23546
Monoisotopic Mass: 338.99286169
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1)C)Br)NCc1ccccc1
Canonical SMILES:
Cc1ccc(cc1Br)S(=O)(=O)NCc1ccccc1
InChI:
InChI=1S/C14H14BrNO2S/c1-11-7-8-13(9-14(11)15)19(17,18)16-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3
InChIKey:
UDIVRJRBNLDWNI-UHFFFAOYSA-N

Cite this record

CBID:90037 http://www.chembase.cn/molecule-90037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-3-bromo-4-methylbenzene-1-sulfonamide
IUPAC Traditional name
N-benzyl-3-bromo-4-methylbenzenesulfonamide
Synonyms
N-BENZYL 3-BROMO-4-METHYLBENZENESULFONAMIDE
N-Benzyl-N-3-bromo-4-methylbenzenesulphonamide 96%
CAS Number
850429-67-3
MDL Number
MFCD07363832
PubChem SID
162076892
PubChem CID
7213295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7213295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.744903  H Acceptors
H Donor LogD (pH = 5.5) 3.809578 
LogD (pH = 7.4) 3.8078651  Log P 3.8095999 
Molar Refractivity 80.3892 cm3 Polarizability 31.559431 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-101°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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