methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate

C18H21NO7S — CID 59475115

IUPACmethyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)OC)c2)cn1
InChIInChI=1S/C18H21NO7S/c1-4-27(22,23)17-6-5-14(10-19-17)26-16-8-13(18(21)24-3)7-15(9-16)25-12(2)11-20/h5-10,12,20H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyCDWXYJGDOZJXSP-LBPRGKRZSA-N
MW395.43 g/mol
LogP2.21
Rot. Bonds8

About methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate

methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate (PubChem CID 59475115) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
PubChem CID59475115
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Namemethyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)OC)c2)cn1
InChIInChI=1S/C18H21NO7S/c1-4-27(22,23)17-6-5-14(10-19-17)26-16-8-13(18(21)24-3)7-15(9-16)25-12(2)11-20/h5-10,12,20H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyCDWXYJGDOZJXSP-LBPRGKRZSA-N
XLogP2.21
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-pyridin-2-ylbenzamide
CID 59811559
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1,2-oxazol-3-yl)benzamide
CID 59811578
methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 67489475
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59811610
(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
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
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
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide
CID 11525987
methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
CID 122417383
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 143391741

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate (CID 59475115) is methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate is CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
The InChIKey is CDWXYJGDOZJXSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-4-27(22,23)17-6-5-14(10-19-17)26-16-8-13(18(21)24-3)7-15(9-16)25-12(2)11-20/h5-10,12,20H,4,11H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate has a molecular weight of 395.43 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate is sourced from PubChem (CID 59475115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).