3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride

C17H15FN2O7S3 — CID 57071589

IUPAC3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride
SMILESCNS(=O)(=O)c1ccc2c(NS(=O)(=O)c3cccc(S(=O)(=O)F)c3)cccc2c1O
InChIInChI=1S/C17H15FN2O7S3/c1-19-30(26,27)16-9-8-13-14(17(16)21)6-3-7-15(13)20-29(24,25)12-5-2-4-11(10-12)28(18,22)23/h2-10,19-21H,1H3
InChIKeyIUOQHNKAQFOMFW-UHFFFAOYSA-N
MW474.51 g/mol
LogP1.91
Rot. Bonds6

About 3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride

3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride (PubChem CID 57071589) has the molecular formula C17H15FN2O7S3 and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride
PubChem CID57071589
Molecular FormulaC17H15FN2O7S3
Molecular Weight474.51 g/mol
Exact Mass474.00
IUPAC Name3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride
SMILESCNS(=O)(=O)c1ccc2c(NS(=O)(=O)c3cccc(S(=O)(=O)F)c3)cccc2c1O
InChIInChI=1S/C17H15FN2O7S3/c1-19-30(26,27)16-9-8-13-14(17(16)21)6-3-7-15(13)20-29(24,25)12-5-2-4-11(10-12)28(18,22)23/h2-10,19-21H,1H3
InChIKeyIUOQHNKAQFOMFW-UHFFFAOYSA-N
XLogP1.91
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride (CID 57071589) is 3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride is CNS(=O)(=O)c1ccc2c(NS(=O)(=O)c3cccc(S(=O)(=O)F)c3)cccc2c1O.
What is the InChIKey of 3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is IUOQHNKAQFOMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O7S3/c1-19-30(26,27)16-9-8-13-14(17(16)21)6-3-7-15(13)20-29(24,25)12-5-2-4-11(10-12)28(18,22)23/h2-10,19-21H,1H3.
What are the key properties of 3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride?
3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 474.51 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-hydroxy-6-(methylsulfamoyl)naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 57071589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).