3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

C18H22N2O4S2 — CID 2713016

IUPAC3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-24-16-7-4-15(5-8-16)6-9-17(21)19-10-12-20(13-11-19)26(22,23)18-3-2-14-25-18/h2-5,7-8,14H,6,9-13H2,1H3
InChIKeyKQCPGBNBTMVILP-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.22
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 2713016) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID2713016
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-24-16-7-4-15(5-8-16)6-9-17(21)19-10-12-20(13-11-19)26(22,23)18-3-2-14-25-18/h2-5,7-8,14H,6,9-13H2,1H3
InChIKeyKQCPGBNBTMVILP-UHFFFAOYSA-N
XLogP2.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 26204875
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 2458753
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylpiperidin-1-yl)propan-1-one
CID 90522107
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90603435
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
2-(4-fluorophenoxy)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 7750224
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4844409
(2,4-dimethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9496437

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 2713016) is 3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is KQCPGBNBTMVILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-24-16-7-4-15(5-8-16)6-9-17(21)19-10-12-20(13-11-19)26(22,23)18-3-2-14-25-18/h2-5,7-8,14H,6,9-13H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 394.52 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 2713016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).