1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methanesulfonic acid;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide

2.1.2 InChI

InChI=1S/C22H27N3O3S2.CH4O3S/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26;1-5(2,3)4/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26);1H3,(H,2,3,4)

2.1.3 InChI Key

QJTAWVPBCFAKBU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)N.CS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

JH694X5YFY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Metopimazine Mesylate

2. Jh694x5yfy

3. Schembl22645258

4. Metopimazine Methanesulfonate

5. 1-[3-[2-(methylsulfonyl)-10h-phenothiazin-10-yl]propyl]-4-piperidinecarboxamide Methanesulfonate

6. 2555328-34-0

7. 4-piperidinecarboxamide, 1-[3-[2-(methylsulfonyl)-10h-phenothiazin-10-yl]propyl]-, Compd. With Methanesulfonate (1:1)

2.4 Create Date

2020-12-19

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₁N₃O₆S₃
Molecular Weight	541.7 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	180
Heavy Atom Count	35
Formal Charge	0
Complexity	796
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Metopimazine Mesylate

Metopimazine Mesylate

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