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301154-74-5 | 1-{3-[(4-nitrobenzenesulfonyl)azanidyl]-1,4-dioxo-1,4-dihydronaphthalen-2-yl}-3H-1,3-benzodiazol-1-ylium
CAS No: 301154-74-5 Catalog No: AG01BFUN MDL No:MFCD02698689
Product Description
Catalog Number:
AG01BFUN
Chemical Name:
1-{3-[(4-nitrobenzenesulfonyl)azanidyl]-1,4-dioxo-1,4-dihydronaphthalen-2-yl}-3H-1,3-benzodiazol-1-ylium
CAS Number:
301154-74-5
Molecular Formula:
C23H14N4O6S
Molecular Weight:
474.4455
MDL Number:
MFCD02698689
IUPAC Name:
N-[3-(benzimidazol-1-yl)-1,4-dioxonaphthalen-2-yl]-4-nitrobenzenesulfonamide
InChI:
InChI=1S/C23H14N4O6S/c28-22-16-5-1-2-6-17(16)23(29)21(26-13-24-18-7-3-4-8-19(18)26)20(22)25-34(32,33)15-11-9-14(10-12-15)27(30)31/h1-13,25H
InChI Key:
FSAINSJUQREKEK-UHFFFAOYSA-N
SMILES:
O=C1c2ccccc2C(=O)C(=C1[N-]S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])[n+]1c[nH]c2c1cccc2
Properties
Complexity:
992
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
474.063g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
474.447g/mol
Monoisotopic Mass:
474.063g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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