N-(4-Chlorobenzenesulfonyl)erythromycylamine
Basic information
- CAS
56998-45-9- Standard SMILES
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)C(O)C1(C)O- InChIKey
MMVWPYXQRNHIJB-YFJLQBARSA-N- Molecular formula
- C43H73ClN2O14S
- Average molar mass
- 909.6 g/mol
- Monoisotopic mass
- 908.4471039
Names & identifiers
- Preferred name
- N-(4-Chlorobenzenesulfonyl)erythromycylamine
- IUPAC
- 4-chloro-N-[10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]benzenesulfonamide
- English name
- (9S)-9-[[(4-Chlorophenyl)sulfonyl]amino]-9-deoxoerythromycin
- Molecular formula
- C43H73ClN2O14S
- Molecular weight
- 909.569
Names & synonyms
56998-45-9N-(4-Chlorobenzenesulfonyl)erythromycylamineBRN 1677064(9S)-9-(((4-Chlorophenyl)sulfonyl)amino)-9-deoxo-erythromycinErythromycin, 9-(((4-chlorophenyl)sulfonyl)amino)-9-deoxo-, (9S)-(9S)-9-[[(4-Chlorophenyl)sulfonyl]amino]-9-deoxoerythromycinErythromycin, 9-[[(4-chlorophenyl)sulfonyl]amino]-9-deoxo-, (9S)- (9CI)
Database identifiers
- CAS
56998-45-9- PubChem CID
- 83976
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 231 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,540
Physicochemical properties
- Boiling point
- 929.3 · 929.3±75.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 10.78 · 10.78±0.70(Predicted)
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Compound notes
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