1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one

C17H26N2O6S — CID 55686589

IUPAC1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
SMILESCCOC(C)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C17H26N2O6S/c1-5-25-13(2)17(20)18-8-10-19(11-9-18)26(21,22)14-6-7-15(23-3)16(12-14)24-4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyHNJMTILMXBNERW-UHFFFAOYSA-N
MW386.47 g/mol
LogP0.96
Rot. Bonds7

About 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one

1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one (PubChem CID 55686589) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
PubChem CID55686589
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Name1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
SMILESCCOC(C)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C17H26N2O6S/c1-5-25-13(2)17(20)18-8-10-19(11-9-18)26(21,22)14-6-7-15(23-3)16(12-14)24-4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyHNJMTILMXBNERW-UHFFFAOYSA-N
XLogP0.96
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686891
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43077828
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
ethyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 6472834
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one (CID 55686589) is 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one is CCOC(C)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one?
The InChIKey is HNJMTILMXBNERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S/c1-5-25-13(2)17(20)18-8-10-19(11-9-18)26(21,22)14-6-7-15(23-3)16(12-14)24-4/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one?
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one has a molecular weight of 386.47 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one is sourced from PubChem (CID 55686589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).