3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide

C23H26FN3O6S — CID 59025383

IUPAC3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
SMILESCCC(CO)Oc1cc(Oc2ccc(S(=O)(=O)CC)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H26FN3O6S/c1-4-16(14-28)32-17-10-15(23(29)25-22-8-9-27(3)26-22)11-18(12-17)33-21-7-6-19(13-20(21)24)34(30,31)5-2/h6-13,16,28H,4-5,14H2,1-3H3,(H,25,26,29)
InChIKeyGWGQZBMXKQVDGG-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.55
Rot. Bonds10

About 3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide

3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 59025383) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID59025383
Molecular FormulaC23H26FN3O6S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
SMILESCCC(CO)Oc1cc(Oc2ccc(S(=O)(=O)CC)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H26FN3O6S/c1-4-16(14-28)32-17-10-15(23(29)25-22-8-9-27(3)26-22)11-18(12-17)33-21-7-6-19(13-20(21)24)34(30,31)5-2/h6-13,16,28H,4-5,14H2,1-3H3,(H,25,26,29)
InChIKeyGWGQZBMXKQVDGG-UHFFFAOYSA-N
XLogP3.55
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

MK-0941 free base
CID 25235801
N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 59649377
N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 59649405
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 59649458
3-(((1S)-2-Hydroxy-1-methylethyl)oxy)-N-(1-methyl-1H-pyrazol-3-yl)-5-(4-(methylsulfonyl)phenoxy)benzamide
CID 11525116
Mk-0941
CID 25235800
3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide
CID 70681394
3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 70681408
N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide
CID 70685619
3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide
CID 70689790
3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide
CID 70689814
3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 70691949

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide (CID 59025383) is 3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide is CCC(CO)Oc1cc(Oc2ccc(S(=O)(=O)CC)cc2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is GWGQZBMXKQVDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O6S/c1-4-16(14-28)32-17-10-15(23(29)25-22-8-9-27(3)26-22)11-18(12-17)33-21-7-6-19(13-20(21)24)34(30,31)5-2/h6-13,16,28H,4-5,14H2,1-3H3,(H,25,26,29).
What are the key properties of 3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?
3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 491.54 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 59025383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).