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332101-35-6 | 2-[6-(4-Bromo-phenyl)-3-cyano-4-phenyl-pyridin-2-ylsulfanyl]-N-(4-methyl-3-nitro-phenyl)-propionamide
CAS No: 332101-35-6 Catalog No: AG01EV2I MDL No:
Product Description
Catalog Number:
AG01EV2I
Chemical Name:
2-[6-(4-Bromo-phenyl)-3-cyano-4-phenyl-pyridin-2-ylsulfanyl]-N-(4-methyl-3-nitro-phenyl)-propionamide
CAS Number:
332101-35-6
Molecular Formula:
C28H21BrN4O3S
Molecular Weight:
573.4603
IUPAC Name:
2-[6-(4-bromophenyl)-3-cyano-4-phenylpyridin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)propanamide
InChI:
InChI=1S/C28H21BrN4O3S/c1-17-8-13-22(14-26(17)33(35)36)31-27(34)18(2)37-28-24(16-30)23(19-6-4-3-5-7-19)15-25(32-28)20-9-11-21(29)12-10-20/h3-15,18H,1-2H3,(H,31,34)
InChI Key:
HRJNJKJOTMZGIK-UHFFFAOYSA-N
SMILES:
N#Cc1c(SC(C(=O)Nc2ccc(c(c2)[N+](=O)[O-])C)C)nc(cc1c1ccccc1)c1ccc(cc1)Br
Properties
Complexity:
833
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
572.052g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
573.465g/mol
Monoisotopic Mass:
572.052g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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