(5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

C19H20FNO6S — CID 7976209

IUPAC(5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F
InChIInChI=1S/C19H20FNO6S/c1-12(22)13-5-8-18(26-4)14(9-13)11-27-19(23)16-10-15(6-7-17(16)20)28(24,25)21(2)3/h5-10H,11H2,1-4H3
InChIKeyCRJFUQISXQUUAV-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.64
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

(5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976209) has the molecular formula C19H20FNO6S and a molecular weight of 409.44 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976209
Molecular FormulaC19H20FNO6S
Molecular Weight409.44 g/mol
Exact Mass409.10
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F
InChIInChI=1S/C19H20FNO6S/c1-12(22)13-5-8-18(26-4)14(9-13)11-27-19(23)16-10-15(6-7-17(16)20)28(24,25)21(2)3/h5-10H,11H2,1-4H3
InChIKeyCRJFUQISXQUUAV-UHFFFAOYSA-N
XLogP2.64
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8569196
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
(5-chloro-2-methoxyphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125528
(2-methoxyphenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878752
(2-methoxy-5-methylphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125525
(5-acetyl-2-methoxyphenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670202
(5-acetyl-2-methoxyphenyl)methyl 5-chloro-2-hydroxybenzoate
CID 2602816
(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976380
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122
cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976390
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976209) is (5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is COc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is CRJFUQISXQUUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6S/c1-12(22)13-5-8-18(26-4)14(9-13)11-27-19(23)16-10-15(6-7-17(16)20)28(24,25)21(2)3/h5-10H,11H2,1-4H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
(5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 409.44 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).