3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide

C22H23N3O6S — CID 59811559

IUPAC3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccccn3)c2)cn1
InChIInChI=1S/C22H23N3O6S/c1-3-32(28,29)21-8-7-17(13-24-21)31-19-11-16(10-18(12-19)30-15(2)14-26)22(27)25-20-6-4-5-9-23-20/h4-13,15,26H,3,14H2,1-2H3,(H,23,25,27)/t15-/m0/s1
InChIKeyNCKBGDCTIKUTQG-HNNXBMFYSA-N
MW457.51 g/mol
LogP3.07
Rot. Bonds9

About 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide

3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 59811559) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID59811559
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccccn3)c2)cn1
InChIInChI=1S/C22H23N3O6S/c1-3-32(28,29)21-8-7-17(13-24-21)31-19-11-16(10-18(12-19)30-15(2)14-26)22(27)25-20-6-4-5-9-23-20/h4-13,15,26H,3,14H2,1-2H3,(H,23,25,27)/t15-/m0/s1
InChIKeyNCKBGDCTIKUTQG-HNNXBMFYSA-N
XLogP3.07
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide
CID 59811578
methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 59475115
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59811610
3-[[6-(dimethylsulfamoyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59811599
tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate
CID 68709557
3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide
CID 11525987
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide
CID 70858283
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,2,5-thiadiazol-3-yl)benzamide
CID 59811571
3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
CID 25096254
N-[5-[[ethoxy(methyl)phosphoryl]methyl]pyrazin-2-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 58266122
(2S)-2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]propan-1-ol
CID 58065446

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide (CID 59811559) is 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide is CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccccn3)c2)cn1.
What is the InChIKey of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is NCKBGDCTIKUTQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-3-32(28,29)21-8-7-17(13-24-21)31-19-11-16(10-18(12-19)30-15(2)14-26)22(27)25-20-6-4-5-9-23-20/h4-13,15,26H,3,14H2,1-2H3,(H,23,25,27)/t15-/m0/s1.
What are the key properties of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide?
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 457.51 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 59811559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).