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Molecule
Abt-737
CAS: 852808-04-9 · C42H45ClN6O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 852808-04-9
- Molecular Formula
- C42H45ClN6O5S2
- Molecular Mass
- 813.45 g/mol
Identifiers
CAS Registry Number
852808-04-9
SMILES
CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChI Key
HPLNQCPCUACXLM-PGUFJCEWSA-N
InChI
InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
Names and Synonyms
- Abt-737 Common Name
- Benzamide, 4-[4-[(4′-chloro[1,1′-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]- Synonym
- 4-[4-[(4′-Chloro[1,1′-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]benzamide Synonym
- ABT 737 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 813.45 g/mol | CAS Common Chemistry |
| 813.4460000000001 g/mol | RDKit | |
| 813.446 g/mol | RDKit | |
| 815.322 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/ABT-737 | CAS Common Chemistry |
| Canonical SMILES | O=C(NS(=O)(=O)C1=CC=C(NC(CSC=2C=CC=CC2)CCN(C)C)C(=C1)N(=O)=O)C3=CC=C(C=C3)N4CCN(CC=5C=CC=CC5C6=CC=C(Cl)C=C6)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HPLNQCPCUACXLM-PGUFJCEWSA-N | CAS Common Chemistry |
| Name | 4-[4-[(4′-Chloro[1,1′-biphenyl]-2-yl)methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]benzamide | CAS Common Chemistry |
| ABT-737 | CAS Common Chemistry | |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 128.13 Ų | RDKit |
| LogP | 7.880600000000009 | RDKit |
| 7.8806 | RDKit | |
| Molar Refractivity | 226.31609999999944 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2619 | RDKit |
| Exact Mass | 812.25813822 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 813.45 g/mol. Edit any field — others recompute live.
