1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one

C21H25FN2O5S — CID 18777532

IUPAC1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
SMILESCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H25FN2O5S/c1-28-17-8-10-18(11-9-17)29-16-4-7-21(25)23-12-14-24(15-13-23)30(26,27)20-6-3-2-5-19(20)22/h2-3,5-6,8-11H,4,7,12-16H2,1H3
InChIKeyDMFIBGCZEZTKMC-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.53
Rot. Bonds8

About 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one

1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one (PubChem CID 18777532) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
PubChem CID18777532
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
SMILESCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H25FN2O5S/c1-28-17-8-10-18(11-9-17)29-16-4-7-21(25)23-12-14-24(15-13-23)30(26,27)20-6-3-2-5-19(20)22/h2-3,5-6,8-11H,4,7,12-16H2,1H3
InChIKeyDMFIBGCZEZTKMC-UHFFFAOYSA-N
XLogP2.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4812341
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
CID 108569120
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55403436
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 30807079
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
1-(2-fluorophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 24504256
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
CID 18201955
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
CID 9046993

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one (CID 18777532) is 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one is COc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
The InChIKey is DMFIBGCZEZTKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-28-17-8-10-18(11-9-17)29-16-4-7-21(25)23-12-14-24(15-13-23)30(26,27)20-6-3-2-5-19(20)22/h2-3,5-6,8-11H,4,7,12-16H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one?
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one has a molecular weight of 436.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one is sourced from PubChem (CID 18777532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).