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Home Sulfos 1H-1,4-Diazepine, hexahydro-1,4-bis[(4-methylphenyl)sulfonyl]-

1H-1,4-Diazepine, hexahydro-1,4-bis[(4-methylphenyl)sulfonyl]-

CAS No.:
5769-35-7
Catalog Number:
AG00IA9U
Molecular Formula:
C19H24N2O4S2
Molecular Weight:
408.5349
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Product Description
Catalog Number:
AG00IA9U
Chemical Name:
1H-1,4-Diazepine, hexahydro-1,4-bis[(4-methylphenyl)sulfonyl]-
CAS Number:
5769-35-7
Molecular Formula:
C19H24N2O4S2
Molecular Weight:
408.5349
MDL Number:
MFCD01871709
IUPAC Name:
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane
InChI:
InChI=1S/C19H24N2O4S2/c1-16-4-8-18(9-5-16)26(22,23)20-12-3-13-21(15-14-20)27(24,25)19-10-6-17(2)7-11-19/h4-11H,3,12-15H2,1-2H3
InChI Key:
ORANQSHSAIBPEC-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1CCCN(CC1)S(=O)(=O)c1ccc(cc1)C
NSC Number:
650619
Properties
Complexity:
620  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.118g/mol
Formal Charge:
0
Heavy Atom Count:
27  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
408.531g/mol
Monoisotopic Mass:
408.118g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Literature
Title Journal
1,4-Ditosyl-1,4-diazepane. Acta crystallographica. Section E, Structure reports online 20120601
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties