Basic information
- Standard SMILES
CC(C)C[C@H](C(N)=O)N(CC1CCN(CC(=O)c2ccc(C#N)cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1- InChIKey
XICDIBTVVYGJNM-RUZDIDTESA-N- Molecular formula
- C27H33ClN4O4S
- Average molar mass
- 545.1 g/mol
- Monoisotopic mass
- 544.1911044
Names & identifiers
- Preferred name
- (2R)-2-(N-(4-Chlorobenzenesulfonyl)-N-{1-[2-(4-cyanophenyl)-2-oxo-ethyl]-piperidin-4-ylmethyl}-amino)-4-methyl-pentanoic acid amide
- IUPAC
- (2R)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide
Names & synonyms
SCHEMBL1880130XICDIBTVVYGJNM-RUZDIDTESA-N(2R)-2-(N-(4-Chlorobenzenesulfonyl)-N-{1-[2-(4-cyanophenyl)-2-oxo-ethyl]-piperidin-4-ylmethyl}-amino)-4-methyl-pentanoic acid amide
Database identifiers
- PubChem CID
- 59001063
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 920
Related reactions
3 records
Compound notes
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