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478256-89-2 | 4,6-dimethyl-2-[4-(4-methylbenzenesulfonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CAS No: 478256-89-2 Catalog No: AG00ISE9 MDL No:MFCD02186390
Product Description
Catalog Number:
AG00ISE9
Chemical Name:
4,6-dimethyl-2-[4-(4-methylbenzenesulfonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CAS Number:
478256-89-2
Molecular Formula:
C20H24N4O2S
Molecular Weight:
384.4952
MDL Number:
MFCD02186390
IUPAC Name:
4,6-dimethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridine-3-carbonitrile
InChI:
InChI=1S/C20H24N4O2S/c1-15-5-7-18(8-6-15)27(25,26)24-10-4-9-23(11-12-24)20-19(14-21)16(2)13-17(3)22-20/h5-8,13H,4,9-12H2,1-3H3
InChI Key:
LTEQPXRHTRHFQS-UHFFFAOYSA-N
SMILES:
N#Cc1c(C)cc(nc1N1CCCN(CC1)S(=O)(=O)c1ccc(cc1)C)C
Properties
Complexity:
645
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
384.162g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
384.498g/mol
Monoisotopic Mass:
384.162g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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