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57004-73-6 molecular structure
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1-(3-methanesulfonamidophenyl)guanidine

ChemBase ID: 117398
Molecular Formular: C8H12N4O2S
Molecular Mass: 228.27148
Monoisotopic Mass: 228.06809664
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1cc(NC(=N)N)ccc1)C
Canonical SMILES:
NC(=N)Nc1cccc(c1)NS(=O)(=O)C
InChI:
InChI=1S/C8H12N4O2S/c1-15(13,14)12-7-4-2-3-6(5-7)11-8(9)10/h2-5,12H,1H3,(H4,9,10,11)
InChIKey:
DAZIGWRHGQLIMR-UHFFFAOYSA-N

Cite this record

CBID:117398 http://www.chembase.cn/molecule-117398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methanesulfonamidophenyl)guanidine
IUPAC Traditional name
1-(3-methanesulfonamidophenyl)guanidine
Synonyms
N-(3-{[amino(imino)methyl]amino}phenyl)methanesulfonamide
CAS Number
57004-73-6
MDL Number
MFCD11986906
PubChem SID
162102476
PubChem CID
12253721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2158-0387 external link Add to cart Please log in.
Data Source Data ID
PubChem 12253721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.188695  H Acceptors
H Donor LogD (pH = 5.5) -3.0867758 
LogD (pH = 7.4) -2.6932046  Log P -1.0371542 
Molar Refractivity 68.875 cm3 Polarizability 22.371603 Å3
Polar Surface Area 108.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.475 expand Show data source
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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