3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid

C16H16FNO6S — CID 56809084

IUPAC3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2cc(C(=O)O)cc(F)c2C)cc1OC
InChIInChI=1S/C16H16FNO6S/c1-9-12(17)6-10(16(19)20)7-15(9)25(21,22)18-11-4-5-13(23-2)14(8-11)24-3/h4-8,18H,1-3H3,(H,19,20)
InChIKeyFYTWXKLSFDWVQE-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.65
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid

3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid (PubChem CID 56809084) has the molecular formula C16H16FNO6S and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
PubChem CID56809084
Molecular FormulaC16H16FNO6S
Molecular Weight369.37 g/mol
Exact Mass369.07
IUPAC Name3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2cc(C(=O)O)cc(F)c2C)cc1OC
InChIInChI=1S/C16H16FNO6S/c1-9-12(17)6-10(16(19)20)7-15(9)25(21,22)18-11-4-5-13(23-2)14(8-11)24-3/h4-8,18H,1-3H3,(H,19,20)
InChIKeyFYTWXKLSFDWVQE-UHFFFAOYSA-N
XLogP2.65
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-fluorobenzoate
CID 47946553
3-[(3-cyano-4-fluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71880894
3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71941450
3-fluoro-4-methyl-5-(pyridin-3-ylsulfamoyl)benzoic acid
CID 43510389
3-[(3-acetamido-4-fluorophenyl)sulfamoyl]-4-methoxybenzoic acid
CID 24656737
4-methoxy-3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]benzoic acid
CID 55624724
4-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]benzoic acid
CID 15944036
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980
3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 43535060
4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid (CID 56809084) is 3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid is COc1ccc(NS(=O)(=O)c2cc(C(=O)O)cc(F)c2C)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The InChIKey is FYTWXKLSFDWVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO6S/c1-9-12(17)6-10(16(19)20)7-15(9)25(21,22)18-11-4-5-13(23-2)14(8-11)24-3/h4-8,18H,1-3H3,(H,19,20).
What are the key properties of 3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid has a molecular weight of 369.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 56809084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).