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Metopimazine Sulfoxide

CAT: 0572-TRC-M338770-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M338770-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18181-99-2
Synonyms
1-[3-[2-(Methylsulfonyl)-5-oxido-10H-phenothiazin-10-yl]propyl]-4-piperidinecarboxamide; 1-[3-[2-(Methylsulfonyl)-10H-phenothiazin-10-yl]propyl]-4-piperidinecarboxamide S-Oxide; 1-[3-[2-(Methylsulfonyl)phenothiazin-10-yl]propyl]isonipecotamide S-Oxide;
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
O=C(C1CCN(CC1)CCCN2C3=C(S(C4=CC=C(S(=O)(C)=O)C=C42)=O)C=CC=C3)N
Molecular Formula
C22H27N3O4S2
Molecular Weight
461.6
InChI
InChI=1S/C22H27N3O4S2/c1-31(28,29)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)30(21)27)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
Additionnal Information
IUPAC name: 1-(3-(2-(methylsulfonyl)-5-oxido-10H-phenothiazin-10-yl)propyl)piperidine-4-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Metopimazine Sulfoxide
CAS Number18181-99-2
PubChem CID125335632
IUPAC Name1-[3-(2-methylsulfonyl-5-oxophenothiazin-10-yl)propyl]piperidine-4-carboxamide
Molecular FormulaC22H27N3O4S2
Molecular Weight461.6
XLogP1.8
Topological Polar Surface Area139
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity776
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)N
InChI
InChI=1S/C22H27N3O4S2/c1-31(28,29)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)30(21)27)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
InChIKey
LYAXSKWQPPYTPV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Metopimazine Sulfoxide
CAS: 18181-99-2
CID: 125335632
Formula: C22H27N3O4S2
MW: 461.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.6
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass461.14429870
Monoisotopic Mass461.14429870
Topological Polar Surface Area139 Ų
Heavy Atom Count31
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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