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JYL 1421 25mg

CAT: 0628-A20350-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20350-25Size:25 mg
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CAS Number
401907-26-4

Chemical Information

Jyl-1421

a vanilloid receptor antagonist; structure in first source

CAS Number401907-26-4
PubChem CID10295883
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea
Molecular FormulaC20H26FN3O2S2
Molecular Weight423.6
XLogP3.7
Topological Polar Surface Area111
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity608
SMILES
CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC(=C(C=C2)NS(=O)(=O)C)F
InChI
InChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)
InChIKey
DUHBVFMCIJLUJX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jyl-1421
CAS: 401907-26-4
CID: 10295883
Formula: C20H26FN3O2S2
MW: 423.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight423.6
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass423.14504759
Monoisotopic Mass423.14504759
Topological Polar Surface Area111 Ų
Heavy Atom Count28
Formal Charge0
Complexity608
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