Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCc2cn(-c3ccc(NS(C)(=O)=O)cc3)nc2CC1- InChIKey
SMIGUQBCGWRCHP-UHFFFAOYSA-N- Molecular formula
- C19H26N4O4S
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.1674765
Names & identifiers
- Preferred name
- 1,1-Dimethylethyl 2-{4-[(methylsulfonyl)amino]phenyl}-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(2H)-carboxylate
- IUPAC
- tert-butyl 2-[4-(methanesulfonamido)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
Names & synonyms
SCHEMBL1171291SMIGUQBCGWRCHP-UHFFFAOYSA-N1,1-Dimethylethyl 2-{4-[(methylsulfonyl)amino]phenyl}-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(2H)-carboxylate
Database identifiers
- PubChem CID
- 66930808
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 650
Related reactions
4 records
Compound notes
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