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1020253-00-2 molecular structure
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4-bromo-N-propyl-3-(trifluoromethyl)benzene-1-sulfonamide

ChemBase ID: 291017
Molecular Formular: C10H11BrF3NO2S
Molecular Mass: 346.1640496
Monoisotopic Mass: 344.96459626
SMILES and InChIs

SMILES:
O=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)NCCC
Canonical SMILES:
CCCNS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Br
InChI:
InChI=1S/C10H11BrF3NO2S/c1-2-5-15-18(16,17)7-3-4-9(11)8(6-7)10(12,13)14/h3-4,6,15H,2,5H2,1H3
InChIKey:
IXBYZTDECVPGIU-UHFFFAOYSA-N

Cite this record

CBID:291017 http://www.chembase.cn/molecule-291017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N-propyl-3-(trifluoromethyl)benzene-1-sulfonamide
IUPAC Traditional name
4-bromo-N-propyl-3-(trifluoromethyl)benzenesulfonamide
Synonyms
4-Bromo-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CAS Number
1020253-00-2
PubChem SID
180676548
PubChem CID
46738746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230564 Please log in.
Data Source Data ID
PubChem 46738746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.430631  H Acceptors
H Donor LogD (pH = 5.5) 3.328839 
LogD (pH = 7.4) 3.325317  Log P 3.3288841 
Molar Refractivity 65.9817 cm3 Polarizability 25.484123 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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