3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid

C16H16FNO6S — CID 9160130

IUPAC3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid
SMILESCOc1ccc(OC)c(CNS(=O)(=O)c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C16H16FNO6S/c1-23-12-4-6-14(24-2)11(7-12)9-18-25(21,22)15-8-10(16(19)20)3-5-13(15)17/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyGPDYDFOVDYDNKM-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.02
Rot. Bonds7

About 3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid

3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid (PubChem CID 9160130) has the molecular formula C16H16FNO6S and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid
PubChem CID9160130
Molecular FormulaC16H16FNO6S
Molecular Weight369.37 g/mol
Exact Mass369.07
IUPAC Name3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid
SMILESCOc1ccc(OC)c(CNS(=O)(=O)c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C16H16FNO6S/c1-23-12-4-6-14(24-2)11(7-12)9-18-25(21,22)15-8-10(16(19)20)3-5-13(15)17/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyGPDYDFOVDYDNKM-UHFFFAOYSA-N
XLogP2.02
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3678279
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 31827643
4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid
CID 110779875
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid
CID 53227234
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 31827596
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid
CID 83232551
2,6-difluoro-3-[(2-methoxyphenyl)methylsulfamoyl]benzoic acid
CID 4609431

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid (CID 9160130) is 3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid is COc1ccc(OC)c(CNS(=O)(=O)c2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid?
The InChIKey is GPDYDFOVDYDNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO6S/c1-23-12-4-6-14(24-2)11(7-12)9-18-25(21,22)15-8-10(16(19)20)3-5-13(15)17/h3-8,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid?
3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid has a molecular weight of 369.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 9160130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).