3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate

C17H17FNO4S- — CID 9160269

IUPAC3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate
SMILESCCc1ccc(CCNS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1
InChIInChI=1S/C17H18FNO4S/c1-2-12-3-5-13(6-4-12)9-10-19-24(22,23)16-11-14(17(20)21)7-8-15(16)18/h3-8,11,19H,2,9-10H2,1H3,(H,20,21)/p-1
InChIKeyZMZGUXYJJILYMQ-UHFFFAOYSA-M
MW350.39 g/mol
LogP1.27
Rot. Bonds7

About 3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate

3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate (PubChem CID 9160269) has the molecular formula C17H17FNO4S- and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Name3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate
PubChem CID9160269
Molecular FormulaC17H17FNO4S-
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate
SMILESCCc1ccc(CCNS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1
InChIInChI=1S/C17H18FNO4S/c1-2-12-3-5-13(6-4-12)9-10-19-24(22,23)16-11-14(17(20)21)7-8-15(16)18/h3-8,11,19H,2,9-10H2,1H3,(H,20,21)/p-1
InChIKeyZMZGUXYJJILYMQ-UHFFFAOYSA-M
XLogP1.27
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate
CID 9160397
4-fluoro-3-(2-methoxyethylsulfamoyl)benzoate
CID 9160422
4-fluoro-3-(2-thiophen-2-ylethylsulfamoyl)benzoate
CID 9160250
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
4-fluoro-3-[2-(2-methoxyphenyl)ethylsulfamoyl]benzoate
CID 9160272
3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
CID 9160178
4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
CID 9160469
3-(2-hydroxyethylsulfamoyl)-4-methylbenzoate
CID 7024656
3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
CID 9160157
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate?
The IUPAC name of 3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate (CID 9160269) is 3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for 3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate?
The canonical SMILES for 3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate is CCc1ccc(CCNS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1.
What is the InChIKey of 3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate?
The InChIKey is ZMZGUXYJJILYMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18FNO4S/c1-2-12-3-5-13(6-4-12)9-10-19-24(22,23)16-11-14(17(20)21)7-8-15(16)18/h3-8,11,19H,2,9-10H2,1H3,(H,20,21)/p-1.
What are the key properties of 3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate?
3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate has a molecular weight of 350.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 9160269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).