1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

C18H17F3N2O4S2 — CID 26558722

IUPAC1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)c1cccs1
InChIInChI=1S/C18H17F3N2O4S2/c19-12-3-5-15(18(21)17(12)20)29(26,27)23-9-7-22(8-10-23)16(25)6-4-13(24)14-2-1-11-28-14/h1-3,5,11H,4,6-10H2
InChIKeyDVXQJDCOHPREKD-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.66
Rot. Bonds6

About 1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (PubChem CID 26558722) has the molecular formula C18H17F3N2O4S2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
PubChem CID26558722
Molecular FormulaC18H17F3N2O4S2
Molecular Weight446.47 g/mol
Exact Mass446.06
IUPAC Name1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)c1cccs1
InChIInChI=1S/C18H17F3N2O4S2/c19-12-3-5-15(18(21)17(12)20)29(26,27)23-9-7-22(8-10-23)16(25)6-4-13(24)14-2-1-11-28-14/h1-3,5,11H,4,6-10H2
InChIKeyDVXQJDCOHPREKD-UHFFFAOYSA-N
XLogP2.66
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione
CID 43003200
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 78780092
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46570598
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346797
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293300
4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 16552672
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357
N-methyl-N-[1-(4-oxo-4-thiophen-2-ylbutanoyl)piperidin-4-yl]methanesulfonamide
CID 51126384

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (CID 26558722) is 1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is DVXQJDCOHPREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S2/c19-12-3-5-15(18(21)17(12)20)29(26,27)23-9-7-22(8-10-23)16(25)6-4-13(24)14-2-1-11-28-14/h1-3,5,11H,4,6-10H2.
What are the key properties of 1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 446.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 26558722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).