1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one

C22H25FN4O3S — CID 126574642

IUPAC1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
SMILESCN(C)CCN1CCN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)CC1=O
InChIInChI=1S/C22H25FN4O3S/c1-25(2)9-10-26-11-12-27(15-22(26)28)31(29,30)18-6-3-16(4-7-18)20-14-24-21-13-17(23)5-8-19(20)21/h3-8,13-14,24H,9-12,15H2,1-2H3
InChIKeyXTEXWRBMDKDLBA-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.37
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one

1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one (PubChem CID 126574642) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
PubChem CID126574642
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
SMILESCN(C)CCN1CCN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)CC1=O
InChIInChI=1S/C22H25FN4O3S/c1-25(2)9-10-26-11-12-27(15-22(26)28)31(29,30)18-6-3-16(4-7-18)20-14-24-21-13-17(23)5-8-19(20)21/h3-8,13-14,24H,9-12,15H2,1-2H3
InChIKeyXTEXWRBMDKDLBA-UHFFFAOYSA-N
XLogP2.37
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
CID 135285711
(3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine
CID 126584248
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-ol
CID 126583951
1-[[1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-hydroxypiperidin-3-yl]methyl]pyrrolidin-2-one
CID 126574746
[(2S,4S)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 126583952
[1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-yl]methanol
CID 126583937
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 135285771
5-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 135285794
(2R,3R,4S,5S)-5-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 126584154
4-(6-fluoro-1H-indol-3-yl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 126584383
4-(6-fluoro-1H-indol-3-yl)benzenesulfonamide;oxolane
CID 145257869
6-fluoro-3-(6-piperazin-1-ylsulfonyl-3-pyridinyl)-1H-indole
CID 91827423

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one (CID 126574642) is 1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one is CN(C)CCN1CCN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)CC1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one?
The InChIKey is XTEXWRBMDKDLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-25(2)9-10-26-11-12-27(15-22(26)28)31(29,30)18-6-3-16(4-7-18)20-14-24-21-13-17(23)5-8-19(20)21/h3-8,13-14,24H,9-12,15H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one?
1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one has a molecular weight of 444.53 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 126574642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).