[(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C19H21F2NO4S — CID 7252992

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@@H](C)c2ccc(F)cc2)c1
InChIInChI=1S/C19H21F2NO4S/c1-4-22(5-2)27(24,25)16-10-11-18(21)17(12-16)19(23)26-13(3)14-6-8-15(20)9-7-14/h6-13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyKIFPGOXCVFUKOP-ZDUSSCGKSA-N
MW397.44 g/mol
LogP3.91
Rot. Bonds7

About [(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7252992) has the molecular formula C19H21F2NO4S and a molecular weight of 397.44 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID7252992
Molecular FormulaC19H21F2NO4S
Molecular Weight397.44 g/mol
Exact Mass397.12
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@@H](C)c2ccc(F)cc2)c1
InChIInChI=1S/C19H21F2NO4S/c1-4-22(5-2)27(24,25)16-10-11-18(21)17(12-16)19(23)26-13(3)14-6-8-15(20)9-7-14/h6-13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyKIFPGOXCVFUKOP-ZDUSSCGKSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 7252992) is [(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@@H](C)c2ccc(F)cc2)c1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is KIFPGOXCVFUKOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21F2NO4S/c1-4-22(5-2)27(24,25)16-10-11-18(21)17(12-16)19(23)26-13(3)14-6-8-15(20)9-7-14/h6-13H,4-5H2,1-3H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 397.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7252992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).