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

C21H22FN3O5S — CID 135285711

IUPAC1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)CCN1CC(O)CO
InChIInChI=1S/C21H22FN3O5S/c22-15-3-6-18-19(10-23-20(18)9-15)14-1-4-17(5-2-14)31(29,30)25-8-7-24(21(28)12-25)11-16(27)13-26/h1-6,9-10,16,23,26-27H,7-8,11-13H2
InChIKeyKPSFBAPMIVIYKY-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.16
Rot. Bonds6

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

1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one (PubChem CID 135285711) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
PubChem CID135285711
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)CCN1CC(O)CO
InChIInChI=1S/C21H22FN3O5S/c22-15-3-6-18-19(10-23-20(18)9-15)14-1-4-17(5-2-14)31(29,30)25-8-7-24(21(28)12-25)11-16(27)13-26/h1-6,9-10,16,23,26-27H,7-8,11-13H2
InChIKeyKPSFBAPMIVIYKY-UHFFFAOYSA-N
XLogP1.16
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one (CID 135285711) is 1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one is O=C1CN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)CCN1CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one?
The InChIKey is KPSFBAPMIVIYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c22-15-3-6-18-19(10-23-20(18)9-15)14-1-4-17(5-2-14)31(29,30)25-8-7-24(21(28)12-25)11-16(27)13-26/h1-6,9-10,16,23,26-27H,7-8,11-13H2.
What are the key properties of 1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one?
1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one has a molecular weight of 447.49 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 135285711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).