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17720-52-4 | Benzenesulfonyl fluoride, 3-[[[4-(6-amino-9H-purin-8-yl)phenyl]amino]carbonyl]-
CAS No: 17720-52-4 Catalog No: AG00256V MDL No:
Product Description
Catalog Number:
AG00256V
Chemical Name:
Benzenesulfonyl fluoride, 3-[[[4-(6-amino-9H-purin-8-yl)phenyl]amino]carbonyl]-
CAS Number:
17720-52-4
Molecular Formula:
C18H13FN6O3S
Molecular Weight:
412.3976
IUPAC Name:
3-[[4-(6-amino-7H-purin-8-yl)phenyl]carbamoyl]benzenesulfonyl fluoride
InChI:
InChI=1S/C18H13FN6O3S/c19-29(27,28)13-3-1-2-11(8-13)18(26)23-12-6-4-10(5-7-12)16-24-14-15(20)21-9-22-17(14)25-16/h1-9H,(H,23,26)(H3,20,21,22,24,25)
InChI Key:
HHCHEBLIWYYOBE-UHFFFAOYSA-N
SMILES:
O=C(c1cccc(c1)S(=O)(=O)F)Nc1ccc(cc1)c1nc2c([nH]1)ncnc2N
NSC Number:
210342
Properties
Complexity:
696
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.075g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
412.399g/mol
Monoisotopic Mass:
412.075g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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