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130007-53-3 | 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-3-(phenylmethyl)-6-(trifluoromethyl)-, 1,1-dioxide, mixt. with 1-(2-chloro-5-methylphenoxy)-3-[(1,1-dimethylethyl)amino]-2-propanol and 6-phenyl-2,4,7-pteridinetriamine (9CI)
CAS No: 130007-53-3 Catalog No: AG000TWD MDL No:
Product Description
Catalog Number:
AG000TWD
Chemical Name:
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-3-(phenylmethyl)-6-(trifluoromethyl)-, 1,1-dioxide, mixt. with 1-(2-chloro-5-methylphenoxy)-3-[(1,1-dimethylethyl)amino]-2-propanol and 6-phenyl-2,4,7-pteridinetriamine (9CI)
CAS Number:
130007-53-3
Molecular Formula:
C41H47ClF3N11O6S2
Molecular Weight:
946.4602
IUPAC Name:
3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol;6-phenylpteridine-2,4,7-triamine
InChI:
InChI=1S/C15H14F3N3O4S2.C14H22ClNO2.C12H11N7/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9;1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4;13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23);5-7,11,16-17H,8-9H2,1-4H3;1-5H,(H6,13,14,15,17,18,19)
InChI Key:
JVAKWMPVKAHIBC-UHFFFAOYSA-N
SMILES:
FC(c1cc2NC(Cc3ccccc3)NS(=O)(=O)c2cc1S(=O)(=O)N)(F)F.Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N.OC(CNC(C)(C)C)COc1cc(C)ccc1Cl
Properties
Complexity:
1290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
945.279g/mol
Formal Charge:
0
Heavy Atom Count:
64
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
946.463g/mol
Monoisotopic Mass:
945.279g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
306A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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