Methyl 7-Chloro-5-oxo-1-tosyl-2,3,4,5,-tetrahydro-1H-benzo[b]azepine-4-carboxylate - CAS 1448365-49-8
Catalog: |
BB075931 |
Product Name: |
Methyl 7-Chloro-5-oxo-1-tosyl-2,3,4,5,-tetrahydro-1H-benzo[b]azepine-4-carboxylate |
CAS: |
1448365-49-8 |
Synonyms: |
7-Chloro-2,3,4,5-tetrahydro-1-[(4-methylphenyl)sulfonyl]-5-oxo-1H-1-benzazepine-4-carboxylic Acid Methyl Ester |
IUPAC Name: | methyl 7-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate |
Description: | Methyl 7-Chloro-5-oxo-1-tosyl-2,3,4,5,-tetrahydro-1H-benzo[b]azepine-4-carboxylate has been used for the preparation of tolvaptan (T536650) intermediates. |
Molecular Weight: | 407.87 |
Molecular Formula: | C19H18ClNO5S |
Canonical SMILES: | CC1=CC=C(C=C1)S(=O)(=O)N2CCC(C(=O)C3=C2C=CC(=C3)Cl)C(=O)OC |
InChI: | InChI=1S/C19H18ClNO5S/c1-12-3-6-14(7-4-12)27(24,25)21-10-9-15(19(23)26-2)18(22)16-11-13(20)5-8-17(16)21/h3-8,11,15H,9-10H2,1-2H3 |
InChI Key: | AZFGERHWILZJHY-UHFFFAOYSA-N |
Complexity: | 668 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 407.0594215 |
Formal Charge: | 0 |
Heavy Atom Count: | 27 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 407.0594215 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 89.1Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.6 |
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