methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate

C16H16FNO6S — CID 47946553

IUPACmethyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C16H16FNO6S/c1-22-13-7-5-11(9-14(13)23-2)18-25(20,21)15-8-10(16(19)24-3)4-6-12(15)17/h4-9,18H,1-3H3
InChIKeyYFMJSWKHMOXEHG-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.43
Rot. Bonds6

About methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate

methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate (PubChem CID 47946553) has the molecular formula C16H16FNO6S and a molecular weight of 369.37 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate
PubChem CID47946553
Molecular FormulaC16H16FNO6S
Molecular Weight369.37 g/mol
Exact Mass369.07
IUPAC Namemethyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C16H16FNO6S/c1-22-13-7-5-11(9-14(13)23-2)18-25(20,21)15-8-10(16(19)24-3)4-6-12(15)17/h4-9,18H,1-3H3
InChIKeyYFMJSWKHMOXEHG-UHFFFAOYSA-N
XLogP2.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 56809084
methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate
CID 55624593
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982
3-[(3-acetamido-4-fluorophenyl)sulfamoyl]-4-methoxybenzoic acid
CID 24656737
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate
CID 56508103
2,3,4-trifluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
CID 12016875
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
4-[(3,4-difluorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)benzamide
CID 27537974
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25047570
ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate
CID 139894037
4-methoxy-3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]benzoic acid
CID 55624724

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate (CID 47946553) is methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate?
The InChIKey is YFMJSWKHMOXEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO6S/c1-22-13-7-5-11(9-14(13)23-2)18-25(20,21)15-8-10(16(19)24-3)4-6-12(15)17/h4-9,18H,1-3H3.
What are the key properties of methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate?
methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate has a molecular weight of 369.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 47946553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).