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72141-58-3 | PIPERAZINE, 1-[(4-METHOXYPHENYL)SULFONYL]-4-[4-[[7-(TRIFLUOROMETHYL)-4-QUINOLINYL]AMINO]BENZOYL]-
CAS No: 72141-58-3 Catalog No: AG005JTA MDL No:
Product Description
Catalog Number:
AG005JTA
Chemical Name:
PIPERAZINE, 1-[(4-METHOXYPHENYL)SULFONYL]-4-[4-[[7-(TRIFLUOROMETHYL)-4-QUINOLINYL]AMINO]BENZOYL]-
CAS Number:
72141-58-3
Molecular Formula:
C28H25F3N4O4S
Molecular Weight:
570.5827
IUPAC Name:
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
InChI:
InChI=1S/C28H25F3N4O4S/c1-39-22-7-9-23(10-8-22)40(37,38)35-16-14-34(15-17-35)27(36)19-2-5-21(6-3-19)33-25-12-13-32-26-18-20(28(29,30)31)4-11-24(25)26/h2-13,18H,14-17H2,1H3,(H,32,33)
InChI Key:
ZAZSYTWHKWLFFU-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)c1ccc(cc1)Nc1ccnc2c1ccc(c2)C(F)(F)F
Properties
Complexity:
954
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
570.155g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
570.587g/mol
Monoisotopic Mass:
570.155g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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