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Home Sulfos N-{4-[(2-tert-butylbenzene)sulfonyl]phenyl}-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide

N-{4-[(2-tert-butylbenzene)sulfonyl]phenyl}-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide

CAS No.:
877877-35-5
Catalog Number:
AG003SN1
Molecular Formula:
C33H35NO6S
Molecular Weight:
573.6991
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
≥98%
1 week
United States
$180
- +
10mg
≥98%
1 week
United States
$266
- +
25mg
≥98%
1 week
United States
$490
- +
50mg
≥98%
1 week
United States
$798
- +
Product Description
Catalog Number:
AG003SN1
Chemical Name:
N-{4-[(2-tert-butylbenzene)sulfonyl]phenyl}-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide
CAS Number:
877877-35-5
Molecular Formula:
C33H35NO6S
Molecular Weight:
573.6991
MDL Number:
MFCD17010275
IUPAC Name:
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
InChI:
InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
InChI Key:
PQAPVTKIEGUPRN-UHFFFAOYSA-N
SMILES:
O=C(c1cc(Cc2ccccc2C(C)C)c(c(c1O)O)O)Nc1ccc(cc1)S(=O)(=O)c1ccccc1C(C)(C)C
Properties
Complexity:
963  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
573.219g/mol
Formal Charge:
0
Heavy Atom Count:
41  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
573.704g/mol
Monoisotopic Mass:
573.219g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.8  
Literature
Title Journal
Identification of potent Yes1 kinase inhibitors using a library screening approach. Bioorganic & medicinal chemistry letters 20130801
Structure-based design of potent small-molecule inhibitors of anti-apoptotic Bcl-2 proteins. Journal of medicinal chemistry 20061019
Properties