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436089-66-6 molecular structure
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N-(3-aminophenyl)-4-fluorobenzene-1-sulfonamide

ChemBase ID: 14449
Molecular Formular: C12H11FN2O2S
Molecular Mass: 266.2913432
Monoisotopic Mass: 266.05252682
SMILES and InChIs

SMILES:
c1(S(=O)(=O)Nc2cc(ccc2)N)ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N
InChI:
InChI=1S/C12H11FN2O2S/c13-9-4-6-12(7-5-9)18(16,17)15-11-3-1-2-10(14)8-11/h1-8,15H,14H2
InChIKey:
MGYRPTXKLDYADH-UHFFFAOYSA-N

Cite this record

CBID:14449 http://www.chembase.cn/molecule-14449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-aminophenyl)-4-fluorobenzene-1-sulfonamide
IUPAC Traditional name
N-(3-aminophenyl)-4-fluorobenzenesulfonamide
Synonyms
N-(3-Amino-phenyl)-4-fluoro-benzenesulfonamide
CAS Number
436089-66-6
MDL Number
MFCD02593904
PubChem SID
160977756
PubChem CID
1133321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 1133321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.954079  H Acceptors
H Donor LogD (pH = 5.5) 1.7606122 
LogD (pH = 7.4) 1.681215  Log P 1.774687 
Molar Refractivity 67.807 cm3 Polarizability 26.030384 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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