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856702-40-4 | N-(4'-Cyano-[1,1'-biphenyl]-3-yl-N-(3-pyridinylmethyl)-ethanesulfonamidehydrochloride
CAS No: 856702-40-4 Catalog No: AG00G62U MDL No:
Product Description
Catalog Number:
AG00G62U
Chemical Name:
N-(4'-Cyano-[1,1'-biphenyl]-3-yl-N-(3-pyridinylmethyl)-ethanesulfonamidehydrochloride
CAS Number:
856702-40-4
Molecular Formula:
C21H20ClN3O2S
Molecular Weight:
413.9204
IUPAC Name:
N-[3-(4-cyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide;hydrochloride
InChI:
InChI=1S/C21H19N3O2S.ClH/c1-2-27(25,26)24(16-18-5-4-12-23-15-18)21-7-3-6-20(13-21)19-10-8-17(14-22)9-11-19;/h3-13,15H,2,16H2,1H3;1H
InChI Key:
QKUHSVQWWZBAKM-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)c1cccc(c1)N(S(=O)(=O)CC)Cc1cccnc1.Cl
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.096g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
413.92g/mol
Monoisotopic Mass:
413.096g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
82.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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