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

1-{3-[(2-methanesulfonylethyl)sulfamoyl]benzoyl}-2-methylpyrrolidine

ChemBase ID: 510188
Molecular Formular: C15H22N2O5S2
Molecular Mass: 374.47558
Monoisotopic Mass: 374.09701381
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(C(=O)N2C(CCC2)C)ccc1)NCCS(=O)(=O)C
Canonical SMILES:
CC1CCCN1C(=O)c1cccc(c1)S(=O)(=O)NCCS(=O)(=O)C
InChI:
InChI=1S/C15H22N2O5S2/c1-12-5-4-9-17(12)15(18)13-6-3-7-14(11-13)24(21,22)16-8-10-23(2,19)20/h3,6-7,11-12,16H,4-5,8-10H2,1-2H3
InChIKey:
SMIQBPQMVQVJRR-UHFFFAOYSA-N

Cite this record

CBID:510188 http://www.chembase.cn/molecule-510188.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{3-[(2-methanesulfonylethyl)sulfamoyl]benzoyl}-2-methylpyrrolidine
IUPAC Traditional name
1-{3-[(2-methanesulfonylethyl)sulfamoyl]benzoyl}-2-methylpyrrolidine
Synonyms
3-[(2-methylpyrrolidin-1-yl)carbonyl]-N-[2-(methylsulfonyl)ethyl]benzenesulfonamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40487404 external link Add to cart
Data Source Data ID Price
ChemBridge
40487404 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 9.877405  H Acceptors
H Donor LogD (pH = 5.5) -0.39700612 
LogD (pH = 7.4) -0.39826924  Log P -0.3969899 
Molar Refractivity 92.0116 cm3 Polarizability 36.718113 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.35  LOG S -2.94 
Polar Surface Area 100.62 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