2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

C20H20F3N3O3S — CID 2685860

IUPAC2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H20F3N3O3S/c21-16-6-7-17(20(23)19(16)22)24-18(27)14-25-9-11-26(12-10-25)30(28,29)13-8-15-4-2-1-3-5-15/h1-8,13H,9-12,14H2,(H,24,27)/b13-8+
InChIKeyWRINJQZKAHKCEK-MDWZMJQESA-N
MW439.46 g/mol
LogP2.66
Rot. Bonds6

About 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2685860) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2685860
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H20F3N3O3S/c21-16-6-7-17(20(23)19(16)22)24-18(27)14-25-9-11-26(12-10-25)30(28,29)13-8-15-4-2-1-3-5-15/h1-8,13H,9-12,14H2,(H,24,27)/b13-8+
InChIKeyWRINJQZKAHKCEK-MDWZMJQESA-N
XLogP2.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 6214863
N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 2655992
dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 6145858
2-(4-benzylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2697464
N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183959
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 5215915
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553828
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 2656048
methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate
CID 8689645
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 30790468
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884
N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655979

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 2685860) is 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide is O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is WRINJQZKAHKCEK-MDWZMJQESA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c21-16-6-7-17(20(23)19(16)22)24-18(27)14-25-9-11-26(12-10-25)30(28,29)13-8-15-4-2-1-3-5-15/h1-8,13H,9-12,14H2,(H,24,27)/b13-8+.
What are the key properties of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 439.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2685860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).