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380349-00-8 molecular structure
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3,4-diamino-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

ChemBase ID: 229659
Molecular Formular: C13H12F3N3O2S
Molecular Mass: 331.3134896
Monoisotopic Mass: 331.0602323
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1)N)N)Nc1cc(C(F)(F)F)ccc1
Canonical SMILES:
Nc1cc(ccc1N)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C13H12F3N3O2S/c14-13(15,16)8-2-1-3-9(6-8)19-22(20,21)10-4-5-11(17)12(18)7-10/h1-7,19H,17-18H2
InChIKey:
GYPWNSMTTFOWFB-UHFFFAOYSA-N

Cite this record

CBID:229659 http://www.chembase.cn/molecule-229659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-diamino-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
IUPAC Traditional name
3,4-diamino-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
Synonyms
3,4-Diamino-N-(3-trifluoromethyl-phenyl)-benzenesulfonamide
3,4-Diamino-N-(3-(trifluoromethyl)phenyl)benzenesulfonamide
CAS Number
380349-00-8
MDL Number
MFCD03150306
PubChem SID
164285569
PubChem CID
3725287

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3725287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.30137  H Acceptors
H Donor LogD (pH = 5.5) 1.6800429 
LogD (pH = 7.4) 1.6357318  Log P 1.6809077 
Molar Refractivity 78.2647 cm3 Polarizability 28.67504 Å3
Polar Surface Area 98.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
144 - 146°C expand Show data source
Hydrophobicity(logP)
1.807 expand Show data source
Purity
95% expand Show data source
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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