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1803003-68-0 |
CAS No: 1803003-68-0 Catalog No: AG01FGAM MDL No:
Product Description
Catalog Number:
AG01FGAM
CAS Number:
1803003-68-0
Molecular Formula:
C21H24ClF3N4O5S
Molecular Weight:
536.9523
IUPAC Name:
2-nitro-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide;hydrochloride
InChI:
InChI=1S/C21H23F3N4O5S.ClH/c1-14(2)26-9-11-27(12-10-26)34(32,33)17-6-4-16(5-7-17)25-20(29)18-8-3-15(21(22,23)24)13-19(18)28(30)31;/h3-8,13-14H,9-12H2,1-2H3,(H,25,29);1H
InChI Key:
ULUOUAGDTULBRZ-UHFFFAOYSA-N
SMILES:
CC(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C.Cl
Properties
Complexity:
827
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
536.111g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
536.951g/mol
Monoisotopic Mass:
536.111g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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