1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone

C18H22N2O3S2 — CID 9496225

IUPAC1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)c1
InChIInChI=1S/C18H22N2O3S2/c1-14-3-4-15(2)17(11-14)25(22,23)20-8-6-19(7-9-20)18(21)12-16-5-10-24-13-16/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyCDNKWKAAIWDOHZ-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.44
Rot. Bonds4

About 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 9496225) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
PubChem CID9496225
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)c1
InChIInChI=1S/C18H22N2O3S2/c1-14-3-4-15(2)17(11-14)25(22,23)20-8-6-19(7-9-20)18(21)12-16-5-10-24-13-16/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyCDNKWKAAIWDOHZ-UHFFFAOYSA-N
XLogP2.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-Dimethylphenyl)sulfonyl]-4-(thien-2-ylcarbonyl)piperazine
CID 1262770
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 16305983
[4-(2,4-Dimethylbenzenesulfonyl)piperazin-1-yl](thiophen-2-yl)methanone
CID 1262775
N-[2-(4-Methylphenyl)ethyl]-1-(thiophene-2-sulfonyl)piperidine-3-carboxamide
CID 4089362
Phenyl 4-(2-thienylsulfonyl)piperazinyl ketone
CID 2524719
1-(Phenylsulfonyl)-4-(2-thienylacetyl)piperazine
CID 2225174
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7661857
1-[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8933943
[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 9369441
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 24634799
1-[4-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 24687380
1-[4-(4-Propan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 24979939

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone (CID 9496225) is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is CDNKWKAAIWDOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-14-3-4-15(2)17(11-14)25(22,23)20-8-6-19(7-9-20)18(21)12-16-5-10-24-13-16/h3-5,10-11,13H,6-9,12H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone?
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 378.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 9496225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).