3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide

C20H21N3O7S — CID 59811578

IUPAC3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccon3)c2)cn1
InChIInChI=1S/C20H21N3O7S/c1-3-31(26,27)19-5-4-15(11-21-19)30-17-9-14(8-16(10-17)29-13(2)12-24)20(25)22-18-6-7-28-23-18/h4-11,13,24H,3,12H2,1-2H3,(H,22,23,25)/t13-/m0/s1
InChIKeyXSAWZZXEADKCHN-ZDUSSCGKSA-N
MW447.47 g/mol
LogP2.67
Rot. Bonds9

About 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide

3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide (PubChem CID 59811578) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide
PubChem CID59811578
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccon3)c2)cn1
InChIInChI=1S/C20H21N3O7S/c1-3-31(26,27)19-5-4-15(11-21-19)30-17-9-14(8-16(10-17)29-13(2)12-24)20(25)22-18-6-7-28-23-18/h4-11,13,24H,3,12H2,1-2H3,(H,22,23,25)/t13-/m0/s1
InChIKeyXSAWZZXEADKCHN-ZDUSSCGKSA-N
XLogP2.67
TPSA140.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide
CID 59811559
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-(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
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide
CID 70858283
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-(1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide (CID 59811578) is 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide is CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccon3)c2)cn1.
What is the InChIKey of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide?
The InChIKey is XSAWZZXEADKCHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-3-31(26,27)19-5-4-15(11-21-19)30-17-9-14(8-16(10-17)29-13(2)12-24)20(25)22-18-6-7-28-23-18/h4-11,13,24H,3,12H2,1-2H3,(H,22,23,25)/t13-/m0/s1.
What are the key properties of 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide?
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide has a molecular weight of 447.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 59811578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).