methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate

C20H25N3O6S — CID 122268483

IUPACmethyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate
SMILESCCc1cnc(OC2CCCN(S(=O)(=O)c3cc(C(=O)OC)ccc3OC)C2)nc1
InChIInChI=1S/C20H25N3O6S/c1-4-14-11-21-20(22-12-14)29-16-6-5-9-23(13-16)30(25,26)18-10-15(19(24)28-3)7-8-17(18)27-2/h7-8,10-12,16H,4-6,9,13H2,1-3H3
InChIKeyKYLNQMADHZFRNO-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.07
Rot. Bonds7

About methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate

methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate (PubChem CID 122268483) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate
PubChem CID122268483
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Namemethyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate
SMILESCCc1cnc(OC2CCCN(S(=O)(=O)c3cc(C(=O)OC)ccc3OC)C2)nc1
InChIInChI=1S/C20H25N3O6S/c1-4-14-11-21-20(22-12-14)29-16-6-5-9-23(13-16)30(25,26)18-10-15(19(24)28-3)7-8-17(18)27-2/h7-8,10-12,16H,4-6,9,13H2,1-3H3
InChIKeyKYLNQMADHZFRNO-UHFFFAOYSA-N
XLogP2.07
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 122268434
5-ethyl-2-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122268447
5-chloro-2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100836
(3,4-dimethoxyphenyl)-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122268015
2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-5-ethylpyrimidine
CID 122268391
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]oxy-5-ethylpyrimidine
CID 122268440
5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122268466
5-ethyl-2-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)oxypyrimidine
CID 122268448
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 122268086
N-[(3,4-dimethoxyphenyl)methyl]-3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122268321
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 122268248
5-chloro-2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259604

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate?
The IUPAC name of methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate (CID 122268483) is methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate?
The canonical SMILES for methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate is CCc1cnc(OC2CCCN(S(=O)(=O)c3cc(C(=O)OC)ccc3OC)C2)nc1.
What is the InChIKey of methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate?
The InChIKey is KYLNQMADHZFRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-4-14-11-21-20(22-12-14)29-16-6-5-9-23(13-16)30(25,26)18-10-15(19(24)28-3)7-8-17(18)27-2/h7-8,10-12,16H,4-6,9,13H2,1-3H3.
What are the key properties of methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate?
methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate has a molecular weight of 435.50 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate is sourced from PubChem (CID 122268483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).