(5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate

C23H20FNO6S — CID 35808878

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H20FNO6S/c1-15(26)16-6-11-22(30-2)18(12-16)14-31-23(27)17-4-3-5-21(13-17)32(28,29)25-20-9-7-19(24)8-10-20/h3-13,25H,14H2,1-2H3
InChIKeyNLBQYPDGDGNZPT-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.19
Rot. Bonds8

About (5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate

(5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 35808878) has the molecular formula C23H20FNO6S and a molecular weight of 457.48 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID35808878
Molecular FormulaC23H20FNO6S
Molecular Weight457.48 g/mol
Exact Mass457.10
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H20FNO6S/c1-15(26)16-6-11-22(30-2)18(12-16)14-31-23(27)17-4-3-5-21(13-17)32(28,29)25-20-9-7-19(24)8-10-20/h3-13,25H,14H2,1-2H3
InChIKeyNLBQYPDGDGNZPT-UHFFFAOYSA-N
XLogP4.19
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-fluoro-2-methoxyphenyl)methyl 3-(methylsulfamoyl)benzoate
CID 9320186
(5-acetyl-2-methoxyphenyl)methyl 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 43004687
(5-acetyl-2-methoxyphenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670202
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 4519876
(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
CID 7454549
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584155
N-(2,5-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 94788763
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 29183951
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 43004259
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55398552
3-acetyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 26951365

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 35808878) is (5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate is COc1ccc(C(C)=O)cc1COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is NLBQYPDGDGNZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO6S/c1-15(26)16-6-11-22(30-2)18(12-16)14-31-23(27)17-4-3-5-21(13-17)32(28,29)25-20-9-7-19(24)8-10-20/h3-13,25H,14H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate?
(5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 457.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 35808878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).