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85337-29-7 | 2-Butenamide,N-[2-[4-[(3-cyclohexyl-2-imino-1-imidazolidinyl)sulfonyl]phenyl]ethyl]-
CAS No: 85337-29-7 Catalog No: AG004L7M MDL No:
Product Description
Catalog Number:
AG004L7M
Chemical Name:
2-Butenamide,N-[2-[4-[(3-cyclohexyl-2-imino-1-imidazolidinyl)sulfonyl]phenyl]ethyl]-
CAS Number:
85337-29-7
Molecular Formula:
C21H30N4O3S
Molecular Weight:
418.5529
IUPAC Name:
(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-enamide
InChI:
InChI=1S/C21H30N4O3S/c1-2-6-20(26)23-14-13-17-9-11-19(12-10-17)29(27,28)25-16-15-24(21(25)22)18-7-4-3-5-8-18/h2,6,9-12,18,22H,3-5,7-8,13-16H2,1H3,(H,23,26)/b6-2+,22-21?
InChI Key:
OSLWHOALCCNLIC-KFURWHPZSA-N
SMILES:
C/C=C/C(=O)NCCc1ccc(cc1)S(=O)(=O)N1CCN(C1=N)C1CCCCC1
Properties
Complexity:
702
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
418.204g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
418.556g/mol
Monoisotopic Mass:
418.204g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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