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Fantofarone 25mg

CAT: 0628-A19316-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A19316-25Size:25 mg
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CAS Number
114432-13-2

Chemical Information

Fantofarone

Fantofarone is a small molecule drug. Fantofarone has a monoisotopic molecular weight of 550.25 Da.

CAS Number114432-13-2
PubChem CID119349
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
Molecular FormulaC31H38N2O5S
Molecular Weight550.7
XLogP6.7
Topological Polar Surface Area77.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count39
Formal Charge0
Complexity825
SMILES
CC(C)C1=CN2C=CC=CC2=C1S(=O)(=O)C3=CC=C(C=C3)OCCCN(C)CCC4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-9-28(33)31(27)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3
InChIKey
ITAMRBIZWGDOHW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fantofarone
CAS: 114432-13-2
CID: 119349
Formula: C31H38N2O5S
MW: 550.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight550.7
XLogP36.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass550.25014349
Monoisotopic Mass550.25014349
Topological Polar Surface Area77.9 Ų
Heavy Atom Count39
Formal Charge0
Complexity825
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