(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate

C19H20FNO6S — CID 8961276

IUPAC(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Oc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H20FNO6S/c1-4-21(5-2)28(24,25)15-10-11-17(20)16(12-15)19(23)27-14-8-6-13(7-9-14)18(22)26-3/h6-12H,4-5H2,1-3H3
InChIKeyUJYGQIKHWNPYKG-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.86
Rot. Bonds7

About (4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate

(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 8961276) has the molecular formula C19H20FNO6S and a molecular weight of 409.44 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID8961276
Molecular FormulaC19H20FNO6S
Molecular Weight409.44 g/mol
Exact Mass409.10
IUPAC Name(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Oc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H20FNO6S/c1-4-21(5-2)28(24,25)15-10-11-17(20)16(12-15)19(23)27-14-8-6-13(7-9-14)18(22)26-3/h6-12H,4-5H2,1-3H3
InChIKeyUJYGQIKHWNPYKG-UHFFFAOYSA-N
XLogP2.86
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 1330481
(4-methoxyphenyl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16578035
(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55340511
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 4289965
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16560508
5-(diethylsulfamoyl)-2-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26289053
5-(diethylsulfamoyl)-2-fluoro-N-[1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 55395143
phenyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2668421
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate
CID 8867429
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 8961276) is (4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Oc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of (4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is UJYGQIKHWNPYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6S/c1-4-21(5-2)28(24,25)15-10-11-17(20)16(12-15)19(23)27-14-8-6-13(7-9-14)18(22)26-3/h6-12H,4-5H2,1-3H3.
What are the key properties of (4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate?
(4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 409.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 8961276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).