[(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate

C21H26FNO4S — CID 89321165

IUPAC[(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate
SMILESC=COCCN(CC[C@H](OS(C)(=O)=O)c1cccc(F)c1)Cc1ccccc1
InChIInChI=1S/C21H26FNO4S/c1-3-26-15-14-23(17-18-8-5-4-6-9-18)13-12-21(27-28(2,24)25)19-10-7-11-20(22)16-19/h3-11,16,21H,1,12-15,17H2,2H3/t21-/m0/s1
InChIKeyCEOPRUOISWEWBD-NRFANRHFSA-N
MW407.51 g/mol
LogP3.90
Rot. Bonds12

About [(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate

[(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate (PubChem CID 89321165) has the molecular formula C21H26FNO4S and a molecular weight of 407.51 g/mol. Its IUPAC name is [(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate
PubChem CID89321165
Molecular FormulaC21H26FNO4S
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Name[(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate
SMILESC=COCCN(CC[C@H](OS(C)(=O)=O)c1cccc(F)c1)Cc1ccccc1
InChIInChI=1S/C21H26FNO4S/c1-3-26-15-14-23(17-18-8-5-4-6-9-18)13-12-21(27-28(2,24)25)19-10-7-11-20(22)16-19/h3-11,16,21H,1,12-15,17H2,2H3/t21-/m0/s1
InChIKeyCEOPRUOISWEWBD-NRFANRHFSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate?
The IUPAC name of [(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate (CID 89321165) is [(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate.
What is the SMILES notation for [(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate?
The canonical SMILES for [(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate is C=COCCN(CC[C@H](OS(C)(=O)=O)c1cccc(F)c1)Cc1ccccc1.
What is the InChIKey of [(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate?
The InChIKey is CEOPRUOISWEWBD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26FNO4S/c1-3-26-15-14-23(17-18-8-5-4-6-9-18)13-12-21(27-28(2,24)25)19-10-7-11-20(22)16-19/h3-11,16,21H,1,12-15,17H2,2H3/t21-/m0/s1.
What are the key properties of [(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate?
[(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate has a molecular weight of 407.51 g/mol, XLogP of 3.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[benzyl(2-ethenoxyethyl)amino]-1-(3-fluorophenyl)propyl] methanesulfonate is sourced from PubChem (CID 89321165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).