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Molecule
Navitoclax
CAS: 923564-51-6 · C47H55ClF3N5O6S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 923564-51-6
- Molecular Formula
- C47H55ClF3N5O6S3
- Molecular Mass
- 974.63 g/mol
Identifiers
CAS Registry Number
923564-51-6
SMILES
CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChI Key
JLYAXFNOILIKPP-KXQOOQHDSA-N
InChI
InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
Names and Synonyms
- Navitoclax Synonym
- Benzamide, 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]phenyl]sulfonyl]- Synonym
- 4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]phenyl]sulfonyl]benzamide Synonym
- ABT 263 Synonym
- Navitoclax Synonym
- A 855071.0 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 974.63 g/mol | CAS Common Chemistry |
| 974.6339999999997 g/mol | RDKit | |
| 974.634 g/mol | RDKit | |
| 976.503 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Navitoclax | CAS Common Chemistry |
| Canonical SMILES | O=C(NS(=O)(=O)C1=CC=C(NC(CSC=2C=CC=CC2)CCN3CCOCC3)C(=C1)S(=O)(=O)C(F)(F)F)C4=CC=C(C=C4)N5CCN(CC6=C(C=7C=CC(Cl)=CC7)CCC(C)(C)C6)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JLYAXFNOILIKPP-KXQOOQHDSA-N | CAS Common Chemistry |
| Name | ABT 263 | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 128.35999999999999 Ų | RDKit |
| 128.36 Ų | RDKit | |
| LogP | 8.833200000000007 | RDKit |
| 8.8332 | RDKit | |
| Molar Refractivity | 251.8864999999993 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4255 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 973.2955098200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 974.63 g/mol. Edit any field — others recompute live.
