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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)
CAS: 199191-69-0 | C22H27ClN4O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
199191-69-0
Molecular Formula:
C22H27ClN4O5S2
Molecular Mass:
527.07 g/mol
Names and Synonyms:
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-, 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 hydrate
Ziprasidone mesylate trihydrate
Identifiers:
SMILES:
CS(=O)(=O)O.O.OC1=Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.07 g/mol | CAS Common Chemistry |
| 527.0680000000002 g/mol | RDKit | |
| 526.111139644 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC(Cl)=C(C=C2C1)CCN3CCN(C4=NSC=5C=CC=CC54)CC3.O=S(=O)(O)C.O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DCWBBAAVZUMJRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 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) | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 137.82999999999998 Ų | RDKit |
| LogP | 3.137800000000002 | RDKit |
| Molar Refractivity | 137.9431999999999 | RDKit |
