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Molecule
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
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Basic Information
- CAS Registry Number
- 199191-69-0
- Molecular Formula
- C22H27ClN4O5S2
- Molecular Mass
- 527.07 g/mol
Identifiers
CAS Registry Number
199191-69-0
SMILES
CS(=O)(=O)O.O.OC1=Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1
InChI Key
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
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) Systematic 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) Synonym
- 2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-, monomethanesulfonate, trihydrate Synonym
- Ziprasidone mesylate hydrate Synonym
- Ziprasidone mesylate trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.07 g/mol | CAS Common Chemistry |
| 527.0680000000002 g/mol | RDKit | |
| 527.068 g/mol | RDKit | |
| 528.944 g/mol | chempirical lib | |
| 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 |
| 137.83 Ų | RDKit | |
| 146.57 Ų | chempirical lib | |
| LogP | 3.137800000000002 | RDKit |
| 3.1378 | RDKit | |
| Molar Refractivity | 137.9431999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 526.111139644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 527.07 g/mol. Edit any field — others recompute live.
