4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one

C20H21F3N2O3S — CID 55704511

IUPAC4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C20H21F3N2O3S/c21-16-9-10-17(20(23)19(16)22)29(27,28)25-13-11-24(12-14-25)18(26)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-10H,4,7-8,11-14H2
InChIKeyTUQBCOAGNMURBP-UHFFFAOYSA-N
MW426.46 g/mol
LogP2.96
Rot. Bonds6

About 4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one

4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 55704511) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID55704511
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C20H21F3N2O3S/c21-16-9-10-17(20(23)19(16)22)29(27,28)25-13-11-24(12-14-25)18(26)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-10H,4,7-8,11-14H2
InChIKeyTUQBCOAGNMURBP-UHFFFAOYSA-N
XLogP2.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
CID 55704573
4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 16552672
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236
1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26558722
1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 55344220
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 122157219
3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 134028578
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 55874885
[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55942253
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
CID 7348933

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 55704511) is 4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is O=C(CCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is TUQBCOAGNMURBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c21-16-9-10-17(20(23)19(16)22)29(27,28)25-13-11-24(12-14-25)18(26)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-10H,4,7-8,11-14H2.
What are the key properties of 4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 426.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 55704511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).