2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid

C15H15FN2O7S2 — CID 55614661

IUPAC2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid
SMILESCOc1cc(NS(=O)(=O)c2ccc(F)c(C(=O)O)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C15H15FN2O7S2/c1-25-14-7-9(3-6-13(14)18-26(2,21)22)17-27(23,24)10-4-5-12(16)11(8-10)15(19)20/h3-8,17-18H,1-2H3,(H,19,20)
InChIKeyLMYRMVCYYWGXDJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.70
Rot. Bonds7

About 2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid

2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid (PubChem CID 55614661) has the molecular formula C15H15FN2O7S2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid
PubChem CID55614661
Molecular FormulaC15H15FN2O7S2
Molecular Weight418.42 g/mol
Exact Mass418.03
IUPAC Name2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid
SMILESCOc1cc(NS(=O)(=O)c2ccc(F)c(C(=O)O)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C15H15FN2O7S2/c1-25-14-7-9(3-6-13(14)18-26(2,21)22)17-27(23,24)10-4-5-12(16)11(8-10)15(19)20/h3-8,17-18H,1-2H3,(H,19,20)
InChIKeyLMYRMVCYYWGXDJ-UHFFFAOYSA-N
XLogP1.70
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid (CID 55614661) is 2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid is COc1cc(NS(=O)(=O)c2ccc(F)c(C(=O)O)c2)ccc1NS(C)(=O)=O.
What is the InChIKey of 2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid?
The InChIKey is LMYRMVCYYWGXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O7S2/c1-25-14-7-9(3-6-13(14)18-26(2,21)22)17-27(23,24)10-4-5-12(16)11(8-10)15(19)20/h3-8,17-18H,1-2H3,(H,19,20).
What are the key properties of 2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid?
2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid has a molecular weight of 418.42 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-(methanesulfonamido)-3-methoxyphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 55614661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).