1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one

C20H31NO5S — CID 110416540

IUPAC1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one
SMILESCCOCC1CCCN(C(=O)CCS(=O)(=O)c2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C20H31NO5S/c1-4-25-15-17-6-5-12-21(14-17)20(22)11-13-27(23,24)19-9-7-18(8-10-19)26-16(2)3/h7-10,16-17H,4-6,11-15H2,1-3H3
InChIKeyZIFOHRHRWVMENB-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.91
Rot. Bonds9

About 1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one

1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one (PubChem CID 110416540) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one
PubChem CID110416540
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Name1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one
SMILESCCOCC1CCCN(C(=O)CCS(=O)(=O)c2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C20H31NO5S/c1-4-25-15-17-6-5-12-21(14-17)20(22)11-13-27(23,24)19-9-7-18(8-10-19)26-16(2)3/h7-10,16-17H,4-6,11-15H2,1-3H3
InChIKeyZIFOHRHRWVMENB-UHFFFAOYSA-N
XLogP2.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylpiperidin-1-yl)-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one
CID 110298398
3-chloro-1-[(3R)-3-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 129497255
1-(4-methylpiperazin-1-yl)-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one
CID 110298406
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110610297
1-[3-(ethoxymethyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 110416532
1-[3-(ethoxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110418083
N-[3-[3-(ethoxymethyl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 110610301
3-amino-1-[3-(ethoxymethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119786526
1-(2-chlorophenyl)-4-[3-(ethoxymethyl)piperidin-1-yl]butane-1,4-dione
CID 110610376
2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
CID 110617181
1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-fluorophenyl)-4-methylpentan-1-one
CID 110418641
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110418717

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one (CID 110416540) is 1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one is CCOCC1CCCN(C(=O)CCS(=O)(=O)c2ccc(OC(C)C)cc2)C1.
What is the InChIKey of 1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one?
The InChIKey is ZIFOHRHRWVMENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-4-25-15-17-6-5-12-21(14-17)20(22)11-13-27(23,24)19-9-7-18(8-10-19)26-16(2)3/h7-10,16-17H,4-6,11-15H2,1-3H3.
What are the key properties of 1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one?
1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one has a molecular weight of 397.54 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-propan-2-yloxyphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 110416540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).