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

C18H22N2O3S2 — CID 110366560

IUPAC1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1C
InChIInChI=1S/C18H22N2O3S2/c1-14-5-6-16(12-15(14)2)17(21)13-19-7-9-20(10-8-19)25(22,23)18-4-3-11-24-18/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyPFGJHPAQVYXIOD-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.55
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 110366560) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID110366560
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1C
InChIInChI=1S/C18H22N2O3S2/c1-14-5-6-16(12-15(14)2)17(21)13-19-7-9-20(10-8-19)25(22,23)18-4-3-11-24-18/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyPFGJHPAQVYXIOD-UHFFFAOYSA-N
XLogP2.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluoro-3-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 110366490
N,N-dimethyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 9111668
1-(1H-pyrrol-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 17445671
2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 110366556
N-(3,5-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680339
N-(2-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 8745789
(4,5-dimethylthiophen-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17024355
(5-ethylthiophen-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217513
(2,5-dimethylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 8924469
2-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 110366487
N-(tert-butylcarbamoyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2655830
N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 8745531

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 110366560) is 1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is Cc1ccc(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is PFGJHPAQVYXIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-14-5-6-16(12-15(14)2)17(21)13-19-7-9-20(10-8-19)25(22,23)18-4-3-11-24-18/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 378.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110366560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).