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1027345-12-5 molecular structure
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4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzene-1-sulfonamide

ChemBase ID: 174831
Molecular Formular: C21H26F3N3O5S3
Molecular Mass: 553.6384496
Monoisotopic Mass: 553.09866861
SMILES and InChIs

SMILES:
c1(cc(c(cc1)N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)C(F)(F)F)S(=O)(=O)N
Canonical SMILES:
O=S(=O)(C(F)(F)F)c1cc(ccc1N[C@@H](CSc1ccccc1)CCN1CCOCC1)S(=O)(=O)N
InChI:
InChI=1S/C21H26F3N3O5S3/c22-21(23,24)34(28,29)20-14-18(35(25,30)31)6-7-19(20)26-16(8-9-27-10-12-32-13-11-27)15-33-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15H2,(H2,25,30,31)/t16-/m1/s1
InChIKey:
WDHCLDUKGHLEOU-MRXNPFEDSA-N

Cite this record

CBID:174831 http://www.chembase.cn/molecule-174831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzene-1-sulfonamide
IUPAC Traditional name
4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonamide
Synonyms
4-[[(1R)-3-(4-Morpholinyl)-1-[(phenylsulfanyl)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide
4-[[(1R)-3-(4-Morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-trifluoromethylsulfonyl-benzenesulfonamide
CAS Number
1027345-12-5
PubChem SID
164230741
PubChem CID
25058454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M725130 external link Add to cart
PubChem 25058454 external link
Data Source Data ID Price
TRC
M725130 external link Add to cart Please log in.
Data Source Data ID
PubChem 25058454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.431439  H Acceptors
H Donor LogD (pH = 5.5) 2.8488514 
LogD (pH = 7.4) 3.0864792  Log P 3.0908973 
Molar Refractivity 130.9236 cm3 Polarizability 50.965965 Å3
Polar Surface Area 118.8 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Tetrahydrofuran expand Show data source
Apperance
Tan Semi-Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M725130 external link
An intermediate in the production of anticancer drugs

REFERENCES

REFERENCES

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  • • Park, C., et al.: J. Med. Chem., 51, 6902 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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