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BIIB 722 Mesylate

CAT: 0127-BUP04635-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04635-01Size:5 mg
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CAS Number
261505-81-1
Purity
=98%
Smiles
O=C(NC(=N)N)C1=CC=C(C(=C1)C(F)(F)F)N2CCN(C(=O)C3=CC=CN3)CC2.O=S(=O)(O)C

Chemical Information

Sabiporide (mesylate)
CAS Number261505-81-1
PubChem CID9935892
IUPAC NameN-(diaminomethylidene)-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(trifluoromethyl)benzamide;methanesulfonic acid
Molecular FormulaC19H23F3N6O5S
Molecular Weight504.5
Topological Polar Surface Area184
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity737
SMILES
CS(=O)(=O)O.C1CN(CCN1C2=C(C=C(C=C2)C(=O)N=C(N)N)C(F)(F)F)C(=O)C3=CC=CN3
InChI
InChI=1S/C18H19F3N6O2.CH4O3S/c19-18(20,21)12-10-11(15(28)25-17(22)23)3-4-14(12)26-6-8-27(9-7-26)16(29)13-2-1-5-24-13;1-5(2,3)4/h1-5,10,24H,6-9H2,(H4,22,23,25,28);1H3,(H,2,3,4)
InChIKey
LLHGICOEFFAEBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sabiporide (mesylate)
CAS: 261505-81-1
CID: 9935892
Formula: C19H23F3N6O5S
MW: 504.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass504.14027352
Monoisotopic Mass504.14027352
Topological Polar Surface Area184 Ų
Heavy Atom Count34
Formal Charge0
Complexity737
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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