3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate

C16H15FNO5S- — CID 9160157

IUPAC3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
SMILESCCOc1ccccc1CNS(=O)(=O)c1cc(C(=O)[O-])ccc1F
InChIInChI=1S/C16H16FNO5S/c1-2-23-14-6-4-3-5-12(14)10-18-24(21,22)15-9-11(16(19)20)7-8-13(15)17/h3-9,18H,2,10H2,1H3,(H,19,20)/p-1
InChIKeyNBJJGRCBBNMZGI-UHFFFAOYSA-M
MW352.36 g/mol
LogP1.07
Rot. Bonds7

About 3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate

3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate (PubChem CID 9160157) has the molecular formula C16H15FNO5S- and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Name3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
PubChem CID9160157
Molecular FormulaC16H15FNO5S-
Molecular Weight352.36 g/mol
Exact Mass352.07
IUPAC Name3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
SMILESCCOc1ccccc1CNS(=O)(=O)c1cc(C(=O)[O-])ccc1F
InChIInChI=1S/C16H16FNO5S/c1-2-23-14-6-4-3-5-12(14)10-18-24(21,22)15-9-11(16(19)20)7-8-13(15)17/h3-9,18H,2,10H2,1H3,(H,19,20)/p-1
InChIKeyNBJJGRCBBNMZGI-UHFFFAOYSA-M
XLogP1.07
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
CID 9160178
4-fluoro-3-[2-(2-methoxyphenyl)ethylsulfamoyl]benzoate
CID 9160272
2,4-dichloro-N-[(2-ethoxyphenyl)methyl]benzenesulfonamide
CID 3832816
4-fluoro-3-(2-methoxyethylsulfamoyl)benzoate
CID 9160422
3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate
CID 9160269
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
CID 9160469
N-[(2-ethoxyphenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585263
3,4-diethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 9186891
N-[(2-ethoxyphenyl)methyl]-2,5-difluorobenzamide
CID 71822129
methyl 4-[(2-ethoxyphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylate
CID 20938587
N-ethyl-2-fluoro-5-(2-methylpropanoyl)benzenesulfonamide
CID 39372198
1-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]methanesulfonamide
CID 30380870

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate?
The IUPAC name of 3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate (CID 9160157) is 3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for 3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate?
The canonical SMILES for 3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate is CCOc1ccccc1CNS(=O)(=O)c1cc(C(=O)[O-])ccc1F.
What is the InChIKey of 3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate?
The InChIKey is NBJJGRCBBNMZGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16FNO5S/c1-2-23-14-6-4-3-5-12(14)10-18-24(21,22)15-9-11(16(19)20)7-8-13(15)17/h3-9,18H,2,10H2,1H3,(H,19,20)/p-1.
What are the key properties of 3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate?
3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate has a molecular weight of 352.36 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 9160157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).