2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

C18H22N2O5S2 — CID 2468300

IUPAC2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC
InChIInChI=1S/C18H22N2O5S2/c1-24-15-6-5-14(12-16(15)25-2)13-17(21)19-7-9-20(10-8-19)27(22,23)18-4-3-11-26-18/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyMFHMRISVZCOONF-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.84
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 2468300) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID2468300
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC
InChIInChI=1S/C18H22N2O5S2/c1-24-15-6-5-14(12-16(15)25-2)13-17(21)19-7-9-20(10-8-19)27(22,23)18-4-3-11-26-18/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyMFHMRISVZCOONF-UHFFFAOYSA-N
XLogP1.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3,4-Dimethoxyphenyl)-5-Methyl-2-(4-Methylsulfonylpiperazin-1-Yl)carbonyl-Thieno[3,2-C]pyridin-4-One
CID 91668542
Thiophene-2-acetamide, N-(3,4-dimethoxyphenethyl)-
CID 785974
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2397966
3-(4-Methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2713016
N~1~-[2-(3,4-dimethoxyphenyl)ethyl]-N~2~-methyl-N~2~-(thien-2-ylsulfonyl)glycinamide
CID 3239350
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4879643
2-(2-Methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 6465259
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16311460
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 16194052
1-[4-(4-Methoxyphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 2456928
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16308701
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 24980496

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 2468300) is 2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is MFHMRISVZCOONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-24-15-6-5-14(12-16(15)25-2)13-17(21)19-7-9-20(10-8-19)27(22,23)18-4-3-11-26-18/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 410.52 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2468300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).