Home > Compound List > Compound details
 molecular structure
click picture or here to close

4-[(2,2-difluoroethyl)sulfamoyl]-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}benzamide

ChemBase ID: 370939
Molecular Formular: C15H21F2N3O3S
Molecular Mass: 361.4073464
Monoisotopic Mass: 361.12716899
SMILES and InChIs

SMILES:
S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCC[C@@H]2NCCC2)cc1
Canonical SMILES:
FC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCC[C@H]1CCCN1)F
InChI:
InChI=1S/C15H21F2N3O3S/c16-14(17)10-20-24(22,23)13-5-3-11(4-6-13)15(21)19-9-7-12-2-1-8-18-12/h3-6,12,14,18,20H,1-2,7-10H2,(H,19,21)/t12-/m1/s1
InChIKey:
BNGOIINWQCIZJY-GFCCVEGCSA-N

Cite this record

CBID:370939 http://www.chembase.cn/molecule-370939.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2,2-difluoroethyl)sulfamoyl]-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}benzamide
IUPAC Traditional name
4-[(2,2-difluoroethyl)sulfamoyl]-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}benzamide
Synonyms
4-{[(2,2-difluoroethyl)amino]sulfonyl}-N-{2-[(2R)-2-pyrrolidinyl]ethyl}benzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18343145 external link Add to cart
Data Source Data ID Price
ChemBridge
18343145 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.879513  H Acceptors
H Donor LogD (pH = 5.5) -2.7110503 
LogD (pH = 7.4) -1.9744327  Log P -0.5828133 
Molar Refractivity 86.4491 cm3 Polarizability 33.547718 Å3
Polar Surface Area 87.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.0  LOG S -2.69 
Polar Surface Area 87.3 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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