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123246-26-4 | Benzamide, N-(2-aminocyclohexyl)-4-bromo-, trans-, monomethanesulfonate (9CI)
CAS No: 123246-26-4 Catalog No: AG000K86 MDL No:
Product Description
Catalog Number:
AG000K86
Chemical Name:
Benzamide, N-(2-aminocyclohexyl)-4-bromo-, trans-, monomethanesulfonate (9CI)
CAS Number:
123246-26-4
Molecular Formula:
C14H21BrN2O4S
Molecular Weight:
393.2965
IUPAC Name:
N-[(1R,2R)-2-aminocyclohexyl]-4-bromobenzamide;methanesulfonic acid
InChI:
InChI=1S/C13H17BrN2O.CH4O3S/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15;1-5(2,3)4/h5-8,11-12H,1-4,15H2,(H,16,17);1H3,(H,2,3,4)/t11-,12-;/m1./s1
InChI Key:
KGJPCYBHXATILY-MNMPKAIFSA-N
SMILES:
CS(=O)(=O)O.N[C@@H]1CCCC[C@H]1NC(=O)c1ccc(cc1)Br
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
392.041g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
393.296g/mol
Monoisotopic Mass:
392.041g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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