3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide

C22H24FN3O6S — CID 59025389

IUPAC3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
SMILESCCC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C22H24FN3O6S/c1-4-15(13-27)31-16-9-14(22(28)24-21-7-8-26(2)25-21)10-17(11-16)32-20-6-5-18(12-19(20)23)33(3,29)30/h5-12,15,27H,4,13H2,1-3H3,(H,24,25,28)
InChIKeyFYGDLPZBINTAED-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.16
Rot. Bonds9

About 3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide

3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 59025389) has the molecular formula C22H24FN3O6S and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID59025389
Molecular FormulaC22H24FN3O6S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
SMILESCCC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C22H24FN3O6S/c1-4-15(13-27)31-16-9-14(22(28)24-21-7-8-26(2)25-21)10-17(11-16)32-20-6-5-18(12-19(20)23)33(3,29)30/h5-12,15,27H,4,13H2,1-3H3,(H,24,25,28)
InChIKeyFYGDLPZBINTAED-UHFFFAOYSA-N
XLogP3.16
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide (CID 59025389) is 3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide is CCC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is FYGDLPZBINTAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O6S/c1-4-15(13-27)31-16-9-14(22(28)24-21-7-8-26(2)25-21)10-17(11-16)32-20-6-5-18(12-19(20)23)33(3,29)30/h5-12,15,27H,4,13H2,1-3H3,(H,24,25,28).
What are the key properties of 3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 477.51 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 59025389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).