1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone

C21H25FN2O3S — CID 5087264

IUPAC1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-16(2)17-5-9-20(10-6-17)28(26,27)24-13-11-23(12-14-24)15-21(25)18-3-7-19(22)8-4-18/h3-10,16H,11-15H2,1-2H3
InChIKeyDTDULELIRORYTG-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.14
Rot. Bonds6

About 1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone

1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 5087264) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID5087264
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-16(2)17-5-9-20(10-6-17)28(26,27)24-13-11-23(12-14-24)15-21(25)18-3-7-19(22)8-4-18/h3-10,16H,11-15H2,1-2H3
InChIKeyDTDULELIRORYTG-UHFFFAOYSA-N
XLogP3.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 5087264) is 1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone is CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is DTDULELIRORYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-16(2)17-5-9-20(10-6-17)28(26,27)24-13-11-23(12-14-24)15-21(25)18-3-7-19(22)8-4-18/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 404.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 5087264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).