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30937-80-5 | Ethanesulfonic acid, compd. with 4-[[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]-1-oxopropyl]amino]benzenesulfonyl fluoride (1:1)
CAS No: 30937-80-5 Catalog No: AG0031PP MDL No:
Product Description
Catalog Number:
AG0031PP
Chemical Name:
Ethanesulfonic acid, compd. with 4-[[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]-1-oxopropyl]amino]benzenesulfonyl fluoride (1:1)
CAS Number:
30937-80-5
Molecular Formula:
C22H28ClFN6O7S2
Molecular Weight:
607.0751
IUPAC Name:
4-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propanoylamino]benzenesulfonyl fluoride;ethanesulfonic acid
InChI:
InChI=1S/C20H22ClFN6O4S.C2H6O3S/c1-11(17(29)25-12-4-7-14(8-5-12)33(22,30)31)32-16-9-6-13(10-15(16)21)28-19(24)26-18(23)27-20(28,2)3;1-2-6(3,4)5/h4-11H,1-3H3,(H,25,29)(H4,23,24,26,27);2H2,1H3,(H,3,4,5)
InChI Key:
XMYLAHLORJOQRK-UHFFFAOYSA-N
SMILES:
O=C(C(Oc1ccc(cc1Cl)N1C(=NC(=NC1(C)C)N)N)C)Nc1ccc(cc1)S(=O)(=O)F.CCS(=O)(=O)O
NSC Number:
135760
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
606.113g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
607.069g/mol
Monoisotopic Mass:
606.113g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
224A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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