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380437-00-3 | 3-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CAS No: 380437-00-3 Catalog No: AG019HEC MDL No:MFCD03476338
Product Description
Catalog Number:
AG019HEC
Chemical Name:
3-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CAS Number:
380437-00-3
Molecular Formula:
C18H20N4O4S2
Molecular Weight:
420.5058
MDL Number:
MFCD03476338
IUPAC Name:
3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
InChI:
InChI=1S/C18H20N4O4S2/c1-21(2)28(23,24)14-7-5-6-12(10-14)17-19-20-18(27)22(17)15-11-13(25-3)8-9-16(15)26-4/h5-11H,1-4H3,(H,20,27)
InChI Key:
JDGNCHYJHMZICM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1n1c(S)nnc1c1cccc(c1)S(=O)(=O)N(C)C)OC
Properties
Complexity:
707
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.093g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
420.502g/mol
Monoisotopic Mass:
420.093g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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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