Dichlorphenamide
Número de catálogo B1670470
:
120-97-8
Peso molecular: 305.2 g/mol
Clave InChI: GJQPMPFPNINLKP-UHFFFAOYSA-N
Atención: Solo para uso de investigación. No para uso humano o veterinario.
Patent
US07175854B2
Procedure details
AL4414A; diclofenamide; dorzolamide; methazolamide; sezolamide; sulocarbilate.
[Compound]
Name
AL4414A
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Identifiers
|
REACTION_CXSMILES
|
C1C(S(N)(=O)=O)=C(Cl)C(Cl)=CC=1S(N)(=O)=O.CCN[C@@H]1C2C=C(S(N)(=O)=O)SC=2S(=O)(=O)[C@@H](C)C1.[CH3:36][C:37](/[N:39]=[C:40]1\[N:41](C)[N:42]=[C:43]([S:45]([NH2:48])(=[O:47])=[O:46])[S:44]\1)=[O:38].CC(CN[C@@H]1C2C=C(S(N)(=O)=O)SC=2S(=O)(=O)CC1)C.C1C(NC(OCCO)=O)=CC=C(S(N)(=O)=O)C=1>>[CH3:36][C:37]([NH:39][C:40]1[S:44][C:43]([S:45]([NH2:48])(=[O:47])=[O:46])=[N:42][N:41]=1)=[O:38]
|
Inputs
Step One
[Compound]
|
Name
|
AL4414A
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
|
Step Two
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N
|
Step Three
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
|
Step Four
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC(=O)/N=C/1\N(N=C(S1)S(=O)(=O)N)C
|
Step Five
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC(C)CN[C@H]1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N
|
Step Six
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
C1=CC(=CC=C1NC(=O)OCCO)S(=O)(=O)N
|
Conditions
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Outcomes
Product
|
Name
|
|
|
Type
|
|
|
Smiles
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
