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Sumatriptan EP Impurity C

CAT: 1299-RM-S132003-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S132003-02Size:25 mg
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CAS Number
2847776-12-7
Synonyms
3-[2- (Dimethylamino) ethyl]-1- (hydroxymethyl) -1H-indol-5-yl]- N-methylmethanesulphonamide
Molecular Formula
C15H23N3O3S
Molecular Weight
325.43
Target Alternative Name
Sumatriptan
Product Name Synonym
3-[2- (Dimethylamino) ethyl]-1- (hydroxymethyl) -1H-indol-5-yl]- N-methylmethanesulphonamide

Chemical Information

3-[2-(Dimethylamino)ethyl]-1-(hydroxymethyl)-1H-indol-5-yl]-N-methylmethanesulphonamide
CAS Number2847776-12-7
PubChem CID177832538
IUPAC Namebutanedioic acid;1-[3-[2-(dimethylamino)ethyl]-1-(hydroxymethyl)indol-5-yl]-N-methylmethanesulfonamide
Molecular FormulaC19H29N3O7S
Molecular Weight443.5
Topological Polar Surface Area158
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count30
Formal Charge0
Complexity542
SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)N(C=C2CCN(C)C)CO.C(CC(=O)O)C(=O)O
InChI
InChI=1S/C15H23N3O3S.C4H6O4/c1-16-22(20,21)10-12-4-5-15-14(8-12)13(6-7-17(2)3)9-18(15)11-19;5-3(6)1-2-4(7)8/h4-5,8-9,16,19H,6-7,10-11H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKey
UUFMMYLYXJEWQB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[2-(Dimethylamino)ethyl]-1-(hydroxymethyl)-1H-indol-5-yl]-N-methylmethanesulphonamide
CAS: 2847776-12-7
CID: 177832538
Formula: C19H29N3O7S
MW: 443.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass443.17262145
Monoisotopic Mass443.17262145
Topological Polar Surface Area158 Ų
Heavy Atom Count30
Formal Charge0
Complexity542
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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