2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone

C21H22FN3O3S — CID 110659782

IUPAC2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESCc1cc(S(=O)(=O)N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)ccc1F
InChIInChI=1S/C21H22FN3O3S/c1-15-12-16(6-7-19(15)22)29(27,28)25-10-8-24(9-11-25)14-21(26)18-13-23-20-5-3-2-4-17(18)20/h2-7,12-13,23H,8-11,14H2,1H3
InChIKeyDBKJUCWMGOEAAA-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.80
Rot. Bonds5

About 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone

2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone (PubChem CID 110659782) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
PubChem CID110659782
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESCc1cc(S(=O)(=O)N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)ccc1F
InChIInChI=1S/C21H22FN3O3S/c1-15-12-16(6-7-19(15)22)29(27,28)25-10-8-24(9-11-25)14-21(26)18-13-23-20-5-3-2-4-17(18)20/h2-7,12-13,23H,8-11,14H2,1H3
InChIKeyDBKJUCWMGOEAAA-UHFFFAOYSA-N
XLogP2.80
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659793
1-(1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31872453
2-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 110366487
1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110659796
2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659791
1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151
1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366633
2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 28705564
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 16530198
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659703
N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
4-[2-(1H-indol-3-yl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64695940

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone (CID 110659782) is 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone is Cc1cc(S(=O)(=O)N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is DBKJUCWMGOEAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-15-12-16(6-7-19(15)22)29(27,28)25-10-8-24(9-11-25)14-21(26)18-13-23-20-5-3-2-4-17(18)20/h2-7,12-13,23H,8-11,14H2,1H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 415.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 110659782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).