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1020252-90-7 molecular structure
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3-bromo-N-(furan-2-ylmethyl)-5-methylbenzene-1-sulfonamide

ChemBase ID: 290959
Molecular Formular: C12H12BrNO3S
Molecular Mass: 330.19758
Monoisotopic Mass: 328.97212625
SMILES and InChIs

SMILES:
O=S(=O)(c1cc(C)cc(Br)c1)NCc1ccco1
Canonical SMILES:
Cc1cc(Br)cc(c1)S(=O)(=O)NCc1ccco1
InChI:
InChI=1S/C12H12BrNO3S/c1-9-5-10(13)7-12(6-9)18(15,16)14-8-11-3-2-4-17-11/h2-7,14H,8H2,1H3
InChIKey:
HWLMNIIANXRHGE-UHFFFAOYSA-N

Cite this record

CBID:290959 http://www.chembase.cn/molecule-290959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-N-(furan-2-ylmethyl)-5-methylbenzene-1-sulfonamide
IUPAC Traditional name
3-bromo-N-(furan-2-ylmethyl)-5-methylbenzenesulfonamide
Synonyms
3-Bromo-N-(furan-2-ylmethyl)-5-methylbenzenesulfonamide
CAS Number
1020252-90-7
PubChem SID
180676490
PubChem CID
46738693

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230486 Please log in.
Data Source Data ID
PubChem 46738693 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.537388  H Acceptors
H Donor LogD (pH = 5.5) 2.869811 
LogD (pH = 7.4) 2.8670535  Log P 2.8698463 
Molar Refractivity 72.7801 cm3 Polarizability 28.565838 Å3
Polar Surface Area 59.31 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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