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850429-69-5 molecular structure
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3-bromo-N-cyclohexyl-4-methylbenzene-1-sulfonamide

ChemBase ID: 810447
Molecular Formular: C13H18BrNO2S
Molecular Mass: 332.25652
Monoisotopic Mass: 331.02416182
SMILES and InChIs

SMILES:
c1(cc(c(cc1)C)Br)S(=O)(=O)NC1CCCCC1
Canonical SMILES:
Cc1ccc(cc1Br)S(=O)(=O)NC1CCCCC1
InChI:
InChI=1S/C13H18BrNO2S/c1-10-7-8-12(9-13(10)14)18(16,17)15-11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3
InChIKey:
CNTDHRBLONXWGE-UHFFFAOYSA-N

Cite this record

CBID:810447 http://www.chembase.cn/molecule-810447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-N-cyclohexyl-4-methylbenzene-1-sulfonamide
IUPAC Traditional name
3-bromo-N-cyclohexyl-4-methylbenzenesulfonamide
Synonyms
N-CYCLOHEXYL 3-BROMO-4-METHYLBENZENESULFONAMIDE
CAS Number
850429-69-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29081 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29081 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.749112  H Acceptors
H Donor LogD (pH = 5.5) 3.8843756 
LogD (pH = 7.4) 3.8826792  Log P 3.8843973 
Molar Refractivity 76.7908 cm3 Polarizability 30.492487 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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