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

C21H23F3N2O4S — CID 16552672

IUPAC4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C21H23F3N2O4S/c1-15-4-2-5-16(14-15)30-13-3-6-19(27)25-9-11-26(12-10-25)31(28,29)18-8-7-17(22)20(23)21(18)24/h2,4-5,7-8,14H,3,6,9-13H2,1H3
InChIKeyGTMMBNXTAJVRRZ-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.10
Rot. Bonds7

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

4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 16552672) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID16552672
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C21H23F3N2O4S/c1-15-4-2-5-16(14-15)30-13-3-6-19(27)25-9-11-26(12-10-25)31(28,29)18-8-7-17(22)20(23)21(18)24/h2,4-5,7-8,14H,3,6,9-13H2,1H3
InChIKeyGTMMBNXTAJVRRZ-UHFFFAOYSA-N
XLogP3.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 85457947
3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 39944808
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 18777532
1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one
CID 62046956
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
CID 108569120
1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methylphenoxy)propyl]piperazine
CID 8771570
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4812341
1-(4-benzylsulfonylpiperazin-1-yl)-3-(3-methylphenoxy)propan-1-one
CID 9298614
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 112791503

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 16552672) is 4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is Cc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1.
What is the InChIKey of 4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is GTMMBNXTAJVRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-15-4-2-5-16(14-15)30-13-3-6-19(27)25-9-11-26(12-10-25)31(28,29)18-8-7-17(22)20(23)21(18)24/h2,4-5,7-8,14H,3,6,9-13H2,1H3.
What are the key properties of 4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 456.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 16552672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).