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

C16H15FNO5S- — CID 9160178

IUPAC3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
SMILESCCOc1ccc(CNS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1
InChIInChI=1S/C16H16FNO5S/c1-2-23-13-6-3-11(4-7-13)10-18-24(21,22)15-9-12(16(19)20)5-8-14(15)17/h3-9,18H,2,10H2,1H3,(H,19,20)/p-1
InChIKeyNCUWWJFGWPRYHI-UHFFFAOYSA-M
MW352.36 g/mol
LogP1.07
Rot. Bonds7

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

3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate (PubChem CID 9160178) has the molecular formula C16H15FNO5S- and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
PubChem CID9160178
Molecular FormulaC16H15FNO5S-
Molecular Weight352.36 g/mol
Exact Mass352.07
IUPAC Name3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
SMILESCCOc1ccc(CNS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1
InChIInChI=1S/C16H16FNO5S/c1-2-23-13-6-3-11(4-7-13)10-18-24(21,22)15-9-12(16(19)20)5-8-14(15)17/h3-9,18H,2,10H2,1H3,(H,19,20)/p-1
InChIKeyNCUWWJFGWPRYHI-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-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
CID 9160157
N-[(4-ethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 95970982
3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate
CID 9160269
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
CID 9160469
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 33040103
4-fluoro-3-(2-methoxyethylsulfamoyl)benzoate
CID 9160422
4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate
CID 9159987
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2,5-difluorobenzenesulfonamide
CID 55697946
N-tert-butyl-5-ethoxy-2-fluorobenzenesulfonamide
CID 164769264
3-acetyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 110780917
4-fluoro-3-[(4-methylphenyl)methylsulfamoyl]-N-(4-phenoxyphenyl)benzamide
CID 3407821
2,5-difluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 19680619

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate?
The IUPAC name of 3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate (CID 9160178) is 3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate?
The canonical SMILES for 3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate is CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate?
The InChIKey is NCUWWJFGWPRYHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16FNO5S/c1-2-23-13-6-3-11(4-7-13)10-18-24(21,22)15-9-12(16(19)20)5-8-14(15)17/h3-9,18H,2,10H2,1H3,(H,19,20)/p-1.
What are the key properties of 3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate?
3-[(4-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-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 9160178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).