1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

C20H22N2O4S2 — CID 78780092

IUPAC1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1)c1cccs1
InChIInChI=1S/C20H22N2O4S2/c23-18(19-7-4-15-27-19)8-9-20(24)21-11-13-22(14-12-21)28(25,26)16-10-17-5-2-1-3-6-17/h1-7,10,15-16H,8-9,11-14H2
InChIKeyTYOHJTBSXAUSNZ-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.86
Rot. Bonds7

About 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 78780092) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID78780092
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1)c1cccs1
InChIInChI=1S/C20H22N2O4S2/c23-18(19-7-4-15-27-19)8-9-20(24)21-11-13-22(14-12-21)28(25,26)16-10-17-5-2-1-3-6-17/h1-7,10,15-16H,8-9,11-14H2
InChIKeyTYOHJTBSXAUSNZ-UHFFFAOYSA-N
XLogP2.86
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione with MolForge

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Related Compounds

N-[3-methyl-1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55377646
1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26558722
1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione
CID 43003200
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
5-methyl-3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-5-thiophen-2-ylimidazolidine-2,4-dione
CID 55480586
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346797
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 78780092) is 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1)c1cccs1.
What is the InChIKey of 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is TYOHJTBSXAUSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c23-18(19-7-4-15-27-19)8-9-20(24)21-11-13-22(14-12-21)28(25,26)16-10-17-5-2-1-3-6-17/h1-7,10,15-16H,8-9,11-14H2.
What are the key properties of 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 418.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 78780092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).