(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C17H24FN3O3S — CID 8512523

IUPAC(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FN3O3S/c1-14(17(22)20-8-2-3-9-20)19-10-12-21(13-11-19)25(23,24)16-6-4-15(18)5-7-16/h4-7,14H,2-3,8-13H2,1H3/t14-/m0/s1
InChIKeyAFNAUHBWRMVQLB-AWEZNQCLSA-N
MW369.46 g/mol
LogP1.14
Rot. Bonds4

About (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 8512523) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID8512523
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FN3O3S/c1-14(17(22)20-8-2-3-9-20)19-10-12-21(13-11-19)25(23,24)16-6-4-15(18)5-7-16/h4-7,14H,2-3,8-13H2,1H3/t14-/m0/s1
InChIKeyAFNAUHBWRMVQLB-AWEZNQCLSA-N
XLogP1.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162670648
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 9493876
1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 46631714
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 162652892
(2S)-N-ethyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8688391
(2R)-N-cyclohexyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 40692056
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 41103121
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162659273
1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 17411694
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
CID 119696007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 8512523) is (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is AFNAUHBWRMVQLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-14(17(22)20-8-2-3-9-20)19-10-12-21(13-11-19)25(23,24)16-6-4-15(18)5-7-16/h4-7,14H,2-3,8-13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 369.46 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 8512523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).