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30885-77-9 | Ethanesulfonic acid, compd. with 4-[[3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]thio]-1-oxopropyl]amino]benzenesulfonyl fluoride (1:1)
CAS No: 30885-77-9 Catalog No: AG0031LA MDL No:
Product Description
Catalog Number:
AG0031LA
Chemical Name:
Ethanesulfonic acid, compd. with 4-[[3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]thio]-1-oxopropyl]amino]benzenesulfonyl fluoride (1:1)
CAS Number:
30885-77-9
Molecular Formula:
C22H28ClFN6O6S3
Molecular Weight:
623.1407
IUPAC Name:
4-[3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]sulfanylpropanoylamino]benzenesulfonyl fluoride;ethanesulfonic acid
InChI:
InChI=1S/C20H22ClFN6O3S2.C2H6O3S/c1-20(2)27-18(23)26-19(24)28(20)13-5-8-16(15(21)11-13)32-10-9-17(29)25-12-3-6-14(7-4-12)33(22,30)31;1-2-6(3,4)5/h3-8,11H,9-10H2,1-2H3,(H,25,29)(H4,23,24,26,27);2H2,1H3,(H,3,4,5)
InChI Key:
MMYSYRAZDZYSRX-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)S(=O)(=O)F)CCSc1ccc(cc1Cl)N1C(=NC(=NC1(C)C)N)N.CCS(=O)(=O)O
NSC Number:
135763
Properties
Complexity:
992
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
622.091g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
623.13g/mol
Monoisotopic Mass:
622.091g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
240A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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