1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate

C19H22FNO4S — CID 16529920

IUPAC1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)c2ccccc2)ccc1F
InChIInChI=1S/C19H22FNO4S/c1-4-21(5-2)26(23,24)18-13-16(11-12-17(18)20)19(22)25-14(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3
InChIKeyYCUFRHVAGOTLLF-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.77
Rot. Bonds7

About 1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate

1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 16529920) has the molecular formula C19H22FNO4S and a molecular weight of 379.45 g/mol. Its IUPAC name is 1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID16529920
Molecular FormulaC19H22FNO4S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)c2ccccc2)ccc1F
InChIInChI=1S/C19H22FNO4S/c1-4-21(5-2)26(23,24)18-13-16(11-12-17(18)20)19(22)25-14(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3
InChIKeyYCUFRHVAGOTLLF-UHFFFAOYSA-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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Related Compounds

3-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2910258
(2-Cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640668
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
methyl 4-({[N-(phenylsulfonyl)glycyl]oxy}methyl)benzoate
CID 1287122
ethyl 4-({[N-(phenylsulfonyl)glycyl]oxy}methyl)benzoate
CID 1299274
(4-Methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2715851
[2-[(Dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate
CID 2997781
Methyl 2-fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 3238512
(2-Oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of 1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 16529920) is 1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for 1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for 1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)c2ccccc2)ccc1F.
What is the InChIKey of 1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is YCUFRHVAGOTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4S/c1-4-21(5-2)26(23,24)18-13-16(11-12-17(18)20)19(22)25-14(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3.
What are the key properties of 1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
1-phenylethyl 3-(diethylsulfamoyl)-4-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 1-phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 16529920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).