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Home > Sulfanilamide > 917747-50-3
917747-50-3 | N-{4-[5-Mercapto-4-(3-methoxy-phenyl)-4H-[1,2,4]triazol-3-yl]-phenyl}-benzenesulfonamide
CAS No: 917747-50-3 Catalog No: AG01F396 MDL No:
Product Description
Catalog Number:
AG01F396
Chemical Name:
N-{4-[5-Mercapto-4-(3-methoxy-phenyl)-4H-[1,2,4]triazol-3-yl]-phenyl}-benzenesulfonamide
CAS Number:
917747-50-3
Molecular Formula:
C21H18N4O3S2
Molecular Weight:
438.5226
IUPAC Name:
N-[4-[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
InChI:
InChI=1S/C21H18N4O3S2/c1-28-18-7-5-6-17(14-18)25-20(22-23-21(25)29)15-10-12-16(13-11-15)24-30(26,27)19-8-3-2-4-9-19/h2-14,24H,1H3,(H,23,29)
InChI Key:
JPQVBDXILWMGPD-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)n1c(S)nnc1c1ccc(cc1)NS(=O)(=O)c1ccccc1
Properties
Complexity:
738
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
438.082g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
438.52g/mol
Monoisotopic Mass:
438.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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