4-[({[2,6-Di(propan-2-yl)phenyl]carbamoyl}[(furan-2-yl)methyl]amino)methyl]phenyl 4-fluorobenzene-1-sulfonate
Basic information
- CAS
5963-25-7- Standard SMILES
CC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1- InChIKey
QLNUPQPRWFOZHV-UHFFFAOYSA-N- Molecular formula
- C31H33FN2O5S
- Average molar mass
- 564.7 g/mol
- Monoisotopic mass
- 564.20942149
Names & identifiers
- Preferred name
- 4-[({[2,6-Di(propan-2-yl)phenyl]carbamoyl}[(furan-2-yl)methyl]amino)methyl]phenyl 4-fluorobenzene-1-sulfonate
- IUPAC
- [4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
Names & synonyms
5963-25-7DTXSID104111834-[({[2,6-Di(propan-2-yl)phenyl]carbamoyl}[(furan-2-yl)methyl]amino)methyl]phenyl 4-fluorobenzene-1-sulfonate
Database identifiers
- CAS
5963-25-7- PubChem CID
- 5222980
- DTXSID
DTXSID10411183
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 97.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 878
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Compound notes
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