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568551-27-9 | 3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzene-1-sulfonamide
CAS No: 568551-27-9 Catalog No: AG019HHM MDL No:MFCD03966890
Product Description
Catalog Number:
AG019HHM
Chemical Name:
3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzene-1-sulfonamide
CAS Number:
568551-27-9
Molecular Formula:
C22H20N4O3S2
Molecular Weight:
452.5492
MDL Number:
MFCD03966890
IUPAC Name:
3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide
InChI:
InChI=1S/C22H20N4O3S2/c1-29-19-12-10-18(11-13-19)25-31(27,28)20-9-5-8-17(14-20)21-23-24-22(30)26(21)15-16-6-3-2-4-7-16/h2-14,25H,15H2,1H3,(H,24,30)
InChI Key:
XAGLSSINMYMHKI-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)NS(=O)(=O)c1cccc(c1)c1nnc(n1Cc1ccccc1)S
Properties
Complexity:
753
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.098g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
452.547g/mol
Monoisotopic Mass:
452.098g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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