Cenicriviroc Sulfone

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Also known as: Schembl3458860, 1-benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-n-[4-[[(1-propyl-1h-imidazol-5-yl)methyl]sulfonyl]phenyl]-, (5e)-

Molecular Formula

C₄₁H₅₂N₄O₅S

Molecular Weight

712.9 g/mol

InChI Key

YOVMNAUMMNWXGM-JJNGWGCYSA-N

1 2D Structure

Cenicriviroc Sulfone

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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+

2.1.3 InChI Key

YOVMNAUMMNWXGM-JJNGWGCYSA-N

2.1.4 Canonical SMILES

CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)CC5=CN=CN5CCC)CC(C)C

2.1.5 Isomeric 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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl3458860

2. 1-benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-n-[4-[[(1-propyl-1h-imidazol-5-yl)methyl]sulfonyl]phenyl]-, (5e)-

2.3 Create Date

2005-10-07

3 Chemical and Physical Properties

Molecular Formula	C₄₁H₅₂N₄O₅S
Molecular Weight	712.9 g/mol
XLogP3	7.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	17
Exact Mass	712.36584195 g/mol
Monoisotopic Mass	712.36584195 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1170
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1