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1766-91-2 | 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-3-pentyl-6-(trifluoromethyl)-, 1,1-dioxide
CAS No: 1766-91-2 Catalog No: AG0024RS MDL No:
Product Description
Catalog Number:
AG0024RS
Chemical Name:
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-3-pentyl-6-(trifluoromethyl)-, 1,1-dioxide
CAS Number:
1766-91-2
Molecular Formula:
C13H18F3N3O4S2
Molecular Weight:
401.4249
IUPAC Name:
1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
InChI:
InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)
InChI Key:
AKHXXQAIVSMYIS-UHFFFAOYSA-N
SMILES:
CCCCCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)C(F)(F)F
EC Number:
217-186-6
Properties
Complexity:
670
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.069g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
401.419g/mol
Monoisotopic Mass:
401.069g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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