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1009582-56-2 | Phenol, 2,4-dibromo-6-[[[[(4S,5S)-4,5-dihydro-1-[(4-methylphenyl)sulfonyl]-4,5-diphenyl-1H-imidazol-2-yl]methyl][(1S)-1-phenylethyl]amino]methyl]-
CAS No: 1009582-56-2 Catalog No: AG0003AI MDL No:
Product Description
Catalog Number:
AG0003AI
Chemical Name:
Phenol, 2,4-dibromo-6-[[[[(4S,5S)-4,5-dihydro-1-[(4-methylphenyl)sulfonyl]-4,5-diphenyl-1H-imidazol-2-yl]methyl][(1S)-1-phenylethyl]amino]methyl]-
CAS Number:
1009582-56-2
Molecular Formula:
C38H35Br2N3O3S
Molecular Weight:
773.5758
IUPAC Name:
2,4-dibromo-6-[[[(4S,5S)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-4,5-dihydroimidazol-2-yl]methyl-[(1S)-1-phenylethyl]amino]methyl]phenol
InChI:
InChI=1S/C38H35Br2N3O3S/c1-26-18-20-33(21-19-26)47(45,46)43-35(41-36(29-14-8-4-9-15-29)37(43)30-16-10-5-11-17-30)25-42(27(2)28-12-6-3-7-13-28)24-31-22-32(39)23-34(40)38(31)44/h3-23,27,36-37,44H,24-25H2,1-2H3/t27-,36-,37-/m0/s1
InChI Key:
QMNHSXCNPYPSMG-GILITBBJSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1C(=N[C@H]([C@@H]1c1ccccc1)c1ccccc1)CN([C@H](c1ccccc1)C)Cc1cc(Br)cc(c1O)Br
Properties
Complexity:
1120
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
773.075g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
773.584g/mol
Monoisotopic Mass:
771.077g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
81.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.6
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