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Molecule
Heptanoic Acid, 7-[(3-Chloro-6,11-Dihydro-6-Methyl-5,5-Dioxidodibenzo[C,F][1,2]Thiazepin-11-Yl)Amino]-, Ethyl Ester
CAS: 66981-77-9 · C23H29ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66981-77-9
- Molecular Formula
- C23H29ClN2O4S
- Molecular Mass
- 465.02 g/mol
Identifiers
CAS Registry Number
66981-77-9
SMILES
CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21
InChI Key
FEFUFMZSNHPQDX-UHFFFAOYSA-N
InChI
InChI=1S/C23H29ClN2O4S/c1-3-30-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)31(28,29)21-16-17(24)13-14-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3
Names and Synonyms
- Heptanoic Acid, 7-[(3-Chloro-6,11-Dihydro-6-Methyl-5,5-Dioxidodibenzo[C,F][1,2]Thiazepin-11-Yl)Amino]-, Ethyl Ester Synonym
- Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-, ethyl ester Synonym
- Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]-, ethyl ester, S,S-dioxide Synonym
- Dibenzo[c,f][1,2]thiazepine, heptanoic acid deriv. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.02 g/mol | CAS Common Chemistry |
| 465.01500000000016 g/mol | RDKit | |
| 465.015 g/mol | RDKit | |
| 465.005 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)CCCCCCNC1C=2C=CC=CC2N(C)S(=O)(=O)C3=CC(Cl)=CC=C31 | CAS Common Chemistry |
| InChI | InChI=1S/C23H29ClN2O4S/c1-3-30-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)31(28,29)21-16-17(24)13-14-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FEFUFMZSNHPQDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.71000000000001 Ų | RDKit |
| 75.71 Ų | RDKit | |
| LogP | 4.6711000000000045 | RDKit |
| 4.6711 | RDKit | |
| Molar Refractivity | 123.04650000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 464.153656088 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
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.
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MW = 465.02 g/mol. Edit any field — others recompute live.
