[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C20H23FN2O6S — CID 1151649

IUPAC[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H23FN2O6S/c1-27-17-12-14(13-18(28-2)19(17)29-3)20(24)22-8-10-23(11-9-22)30(25,26)16-6-4-15(21)5-7-16/h4-7,12-13H,8-11H2,1-3H3
InChIKeyQOCUGTGZUFXOOY-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.00
Rot. Bonds6

About [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 1151649) has the molecular formula C20H23FN2O6S and a molecular weight of 438.48 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID1151649
Molecular FormulaC20H23FN2O6S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H23FN2O6S/c1-27-17-12-14(13-18(28-2)19(17)29-3)20(24)22-8-10-23(11-9-22)30(25,26)16-6-4-15(21)5-7-16/h4-7,12-13H,8-11H2,1-3H3
InChIKeyQOCUGTGZUFXOOY-UHFFFAOYSA-N
XLogP2.00
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 1151649) is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is QOCUGTGZUFXOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O6S/c1-27-17-12-14(13-18(28-2)19(17)29-3)20(24)22-8-10-23(11-9-22)30(25,26)16-6-4-15(21)5-7-16/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 438.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 1151649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).