Ziprasidone mesylate hydrate

C22H27ClN4O5S2CAS 199191-69-0527.05 g/mol

Open in Covalent MOL file
SOOHOH2OOHNClNNNS
Aryl halideSulfonic acidTertiary amine

Properties

Molecular formula
C22H27ClN4O5S2
Molar mass
527.05 g/mol
Exact mass
526.1111 Da
logP
3.14Crippen estimate
Polar surface area
137.8 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
199191-69-0
SMILES
CS(=O)(=O)O.O.OC1=Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1
InChIKey
DCWBBAAVZUMJRR-UHFFFAOYSA-N
InChI
InChI=1S/C21H21ClN4OS.CH4O3S.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);1H2

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-, methanesulfonate, hydrate (1:1:3)
  • 2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-, monomethanesulfonate, trihydrate
  • Ziprasidone mesylate trihydrate

Work with Ziprasidone mesylate hydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methanesulfonic acid75-75-2Free acid Ziprasidone146939-27-7Free base Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Tricaine methanesulfonate886-86-2Salt Bromocriptine mesylate22260-51-1Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Phentolamine methanesulfonate65-28-1Salt

Similar compounds

5-(2-Chloroethyl)-6-chlorooxindole118289-55-738 % similar SM 9018129273-38-735 % similar 3-(1-Piperazinyl)-1,2-benzisothiazole87691-87-033 % similar Lurasidone367514-87-232 % similar 3-(1-Piperazinyl)-1,2-benzisothiazole hydrochloride144010-02-632 % similar 3-Piperazin-1-yl-benzo[d]isothiazole hydrochloride87691-88-132 % similar Lurasidone hydrochloride367514-88-331 % similar Ropinirole91374-21-930 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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