[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone

C22H25FN2O5S — CID 25162552

IUPAC[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC2CCCO2)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H25FN2O5S/c23-18-3-1-5-21(15-18)31(27,28)25-12-10-24(11-13-25)22(26)17-6-8-19(9-7-17)30-16-20-4-2-14-29-20/h1,3,5-9,15,20H,2,4,10-14,16H2
InChIKeyCSJRNDCUEKQJAO-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.53
Rot. Bonds6

About [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone (PubChem CID 25162552) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
PubChem CID25162552
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC2CCCO2)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H25FN2O5S/c23-18-3-1-5-21(15-18)31(27,28)25-12-10-24(11-13-25)22(26)17-6-8-19(9-7-17)30-16-20-4-2-14-29-20/h1,3,5-9,15,20H,2,4,10-14,16H2
InChIKeyCSJRNDCUEKQJAO-UHFFFAOYSA-N
XLogP2.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1151649
[(3R,5R)-4-(4-ethoxy-2-fluorobenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 156018799
(4-ethoxy-2-fluorophenyl)-[(3R,5R)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 156021902
[4-(2,6-Difluorophenyl)sulfonyl-1-piperazinyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 25243729
N-(2-Hydroxy-3-p-tolyloxy-propyl)-2-(piperidine-1-carbonyl)-benzenesulfonamide
CID 649081
(3,4-Dimethoxyphenyl){4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}methanone
CID 1151641
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-(phenylsulfonyl)piperazine
CID 1247497
1-(2,3-Dihydro-1,4-benzodioxine-6-sulfonyl)-4-(2-fluorobenzoyl)piperazine
CID 2255011
[4-methoxy-3-(4-morpholinylsulfonyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 2494767
1-(4-Ethoxyphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 4850023
1-[4-[4-[5-(Phenoxymethyl)furan-2-carbonyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 16323161
N-(furan-2-ylmethyl)-4-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 16327529

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
The IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone (CID 25162552) is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
The canonical SMILES for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone is O=C(c1ccc(OCC2CCCO2)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
The InChIKey is CSJRNDCUEKQJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c23-18-3-1-5-21(15-18)31(27,28)25-12-10-24(11-13-25)22(26)17-6-8-19(9-7-17)30-16-20-4-2-14-29-20/h1,3,5-9,15,20H,2,4,10-14,16H2.
What are the key properties of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone has a molecular weight of 448.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 25162552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).