Basic information
- Standard SMILES
CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc3c(Cl)ncc(Cl)c23)C1- InChIKey
VTMCQJGPDRKZFU-UHFFFAOYSA-N- Molecular formula
- C18H21Cl2N3O4S
- Average molar mass
- 446.3 g/mol
Names & identifiers
- Preferred name
- (r/s)-3-(Tert-butoxycarbonyl)amino-1-(1,4-dichloro-5-isoquinolinesulfonyl)pyrrolidine
- IUPAC
- tert-butyl N-[1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
Names & synonyms
SCHEMBL2005479VTMCQJGPDRKZFU-UHFFFAOYSA-N(r/s)-3-(tert-butoxycarbonyl)amino-1-(1,4-dichloro-5-isoquinolinesulfonyl)pyrrolidine
Database identifiers
- PubChem CID
- 87322862
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 97 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 679
Related reactions
12 records
Compound notes
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