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PF-04455242 hydrochloride

CAT: 0013-GTR19259602-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19259602-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PF-04455242 is a potent, selective κ-opioid receptor (KOR) antagonist with Ki of 3 nM/21 nM/22 nM for hKOR/rKOR/mKOR, respectively.
CAS Number
1322001-35-3
Purity
>98%
Smiles
Cl.S (C1=CC=CC=C1C1C=CC (=CC=1) CNCC (C) C) (N1CCCC1) (=O) =O
Molecular Formula
C21H29CLN2O2S
Molecular Weight
408.985163450241
Notes
For research use only.

Chemical Information

PF-4455242
CAS Number1322001-35-3
PubChem CID53465410
IUPAC Name2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride
Molecular FormulaC21H29ClN2O2S
Molecular Weight409.0
Topological Polar Surface Area57.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity515
SMILES
CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3.Cl
InChI
InChI=1S/C21H28N2O2S.ClH/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23;/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3;1H
InChIKey
WRNZYMZEVIVCFL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PF-4455242
CAS: 1322001-35-3
CID: 53465410
Formula: C21H29ClN2O2S
MW: 409.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass408.1638270
Monoisotopic Mass408.1638270
Topological Polar Surface Area57.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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