Basic information
- Standard SMILES
COC(=O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2ccccn2)c1- InChIKey
LFWAMZKMYZVOPI-UHFFFAOYSA-N- Molecular formula
- C27H26N4O4S
- Average molar mass
- 502.6 g/mol
- Monoisotopic mass
- 502.1674765
Names & identifiers
- Preferred name
- 3-(3-{[(Pyridine-2-sulfonyl)-(4-pyrimidin-5-yl-benzyl)-amino]-methyl}-phenyl)-propionic acid methyl ester
- IUPAC
- methyl 3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate
Names & synonyms
SCHEMBL5050304LFWAMZKMYZVOPI-UHFFFAOYSA-N3-(3-{[(Pvridine-2-sulfonyl)-(4-pyrimidin-5-yl-benzyl)-amino]-methyl}-phenyl)-propionic acid methyl ester3-(3-{[(Pyridine-2-sulfonyl)-(4-pyrimidin-5-yl-benzyl)-amino]-methyl}-phenyl)-propionic acid methyl ester
Database identifiers
- PubChem CID
- 54031409
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 775
Related reactions
4 records
Compound notes
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