[(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C19H22FNO4S — CID 7803492

IUPAC[(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C19H22FNO4S/c1-4-21(5-2)26(23,24)16-11-12-18(20)17(13-16)19(22)25-14(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyMQFWLQRJZZSIRN-AWEZNQCLSA-N
MW379.45 g/mol
LogP3.77
Rot. Bonds7

About [(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7803492) has the molecular formula C19H22FNO4S and a molecular weight of 379.45 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID7803492
Molecular FormulaC19H22FNO4S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name[(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C19H22FNO4S/c1-4-21(5-2)26(23,24)16-11-12-18(20)17(13-16)19(22)25-14(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyMQFWLQRJZZSIRN-AWEZNQCLSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 7803492) is [(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@@H](C)c2ccccc2)c1.
What is the InChIKey of [(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is MQFWLQRJZZSIRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22FNO4S/c1-4-21(5-2)26(23,24)16-11-12-18(20)17(13-16)19(22)25-14(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3/t14-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 379.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7803492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).