Home > Compound List > Compound details
1432660-47-3 molecular structure
click picture or here to close

3-[5-(cyclopropylsulfamoyl)-2-(thiophen-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea

ChemBase ID: 313196
Molecular Formular: C21H18F3N3O3S2
Molecular Mass: 481.5111296
Monoisotopic Mass: 481.07416811
SMILES and InChIs

SMILES:
c1cc(cc(c1c1ccsc1)NC(=O)Nc1cccc(c1)C(F)(F)F)S(=O)(=O)NC1CC1
Canonical SMILES:
O=C(Nc1cc(ccc1c1ccsc1)S(=O)(=O)NC1CC1)Nc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
InChIKey:
CCAWRGNYALGPQH-UHFFFAOYSA-N

Cite this record

CBID:313196 http://www.chembase.cn/molecule-313196.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(cyclopropylsulfamoyl)-2-(thiophen-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
IUPAC Traditional name
3-[5-(cyclopropylsulfamoyl)-2-(thiophen-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
Synonyms
AGI-6780
CAS Number
1432660-47-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S7241 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
S7241 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.979393  H Acceptors
H Donor LogD (pH = 5.5) 4.7194295 
LogD (pH = 7.4) 4.718423  Log P 4.7194424 
Molar Refractivity 118.5343 cm3 Polarizability 44.845497 Å3
Polar Surface Area 87.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Dehydrogenase expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle