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Cenicriviroc sulfone

CAT: 0926-XUA22322-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-XUA22322-01Size:5 mg
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CAS Number
497223-22-0
Smiles
CC1=CC (=NN1C2=CC=CC (=C2) C=O) C.Cl
Molecular Formula
C41H52N4O5S
Molecular Weight
712.90 g/mol
Controlled
No

Chemical Information

Cenicriviroc Sulfone
CAS Number497223-22-0
PubChem CID5275754
IUPAC Name(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
Molecular FormulaC41H52N4O5S
Molecular Weight712.9
XLogP7.5
Topological Polar Surface Area111
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Heavy Atom Count51
Formal Charge0
Complexity1170
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)S(=O)(=O)CC5=CN=CN5CCC)CC(C)C
InChI
InChI=1S/C41H52N4O5S/c1-5-7-22-49-23-24-50-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)51(47,48)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+
InChIKey
YOVMNAUMMNWXGM-JJNGWGCYSA-N
Chemical Structure
2D Structure
2D structure of Cenicriviroc Sulfone
CAS: 497223-22-0
CID: 5275754
Formula: C41H52N4O5S
MW: 712.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight712.9
XLogP37.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Exact Mass712.36584195
Monoisotopic Mass712.36584195
Topological Polar Surface Area111 Ų
Heavy Atom Count51
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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