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IACS-9571 1mg

CAT: 0628-A13383-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A13383-1Size:1 mg
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CAS Number
1800477-30-8

Chemical Information

Iacs-9571
CAS Number1800477-30-8
PubChem CID91808039
IUPAC NameN-[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
Molecular FormulaC32H42N4O8S
Molecular Weight642.8
XLogP4.5
Topological Polar Surface Area127
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Heavy Atom Count45
Formal Charge0
Complexity1030
SMILES
CCCOC1=CC(=CC(=C1)OC2=CC3=C(C=C2NS(=O)(=O)C4=CC(=C(C=C4)OC)OC)N(C(=O)N3C)C)OCCCCN(C)C
InChI
InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3
InChIKey
HYQBRUSSCIAOOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iacs-9571
CAS: 1800477-30-8
CID: 91808039
Formula: C32H42N4O8S
MW: 642.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight642.8
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Exact Mass642.27233548
Monoisotopic Mass642.27233548
Topological Polar Surface Area127 Ų
Heavy Atom Count45
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes