methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate

C22H22FNO5S — CID 86695027

IUPACmethyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)NCCO)cc2)c1C
InChIInChI=1S/C22H22FNO5S/c1-14-17(12-21(26)29-2)11-16-3-6-18(23)13-20(16)22(14)15-4-7-19(8-5-15)30(27,28)24-9-10-25/h3-8,11,13,24-25H,9-10,12H2,1-2H3
InChIKeyHTRFYLJBWCWIEK-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.94
Rot. Bonds7

About methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate

methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate (PubChem CID 86695027) has the molecular formula C22H22FNO5S and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate
PubChem CID86695027
Molecular FormulaC22H22FNO5S
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC Namemethyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)NCCO)cc2)c1C
InChIInChI=1S/C22H22FNO5S/c1-14-17(12-21(26)29-2)11-16-3-6-18(23)13-20(16)22(14)15-4-7-19(8-5-15)30(27,28)24-9-10-25/h3-8,11,13,24-25H,9-10,12H2,1-2H3
InChIKeyHTRFYLJBWCWIEK-UHFFFAOYSA-N
XLogP2.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate (CID 86695027) is methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)NCCO)cc2)c1C.
What is the InChIKey of methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate?
The InChIKey is HTRFYLJBWCWIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5S/c1-14-17(12-21(26)29-2)11-16-3-6-18(23)13-20(16)22(14)15-4-7-19(8-5-15)30(27,28)24-9-10-25/h3-8,11,13,24-25H,9-10,12H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate?
methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate has a molecular weight of 431.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 86695027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).