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CB2R-IN-1 10mg

CAT: 0628-A12306-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A12306-10Size:10 mg
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CAS Number
1257555-79-5

Chemical Information

CB2R-IN-1
CAS Number1257555-79-5
PubChem CID51353567
IUPAC Name1,1,1-trifluoro-N-[[4-propyl-1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide
Molecular FormulaC23H27F3N4O6S3
Molecular Weight608.7
XLogP4.3
Topological Polar Surface Area161
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity1170
SMILES
CCCC1(CCN(CC1)S(=O)(=O)C2=CC3=CC=CC=C3N2S(=O)(=O)C4=CC=CC=N4)CNS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C23H27F3N4O6S3/c1-2-10-22(17-28-39(35,36)23(24,25)26)11-14-29(15-12-22)38(33,34)21-16-18-7-3-4-8-19(18)30(21)37(31,32)20-9-5-6-13-27-20/h3-9,13,16,28H,2,10-12,14-15,17H2,1H3
InChIKey
NHSFQIHOYMIPMW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CB2R-IN-1
CAS: 1257555-79-5
CID: 51353567
Formula: C23H27F3N4O6S3
MW: 608.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.7
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass608.10448260
Monoisotopic Mass608.10448260
Topological Polar Surface Area161 Ų
Heavy Atom Count39
Formal Charge0
Complexity1170
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

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