1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one

C21H25FN2O3S — CID 619281

IUPAC1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(F)c1
InChIInChI=1S/C21H25FN2O3S/c1-3-4-21(25)17-7-10-20(19(22)15-17)23-11-13-24(14-12-23)28(26,27)18-8-5-16(2)6-9-18/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyFKHYKZVXCQQVNC-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.63
Rot. Bonds6

About 1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one

1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one (PubChem CID 619281) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one
PubChem CID619281
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(F)c1
InChIInChI=1S/C21H25FN2O3S/c1-3-4-21(25)17-7-10-20(19(22)15-17)23-11-13-24(14-12-23)28(26,27)18-8-5-16(2)6-9-18/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyFKHYKZVXCQQVNC-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one?
The IUPAC name of 1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one (CID 619281) is 1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one?
The canonical SMILES for 1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one is CCCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one?
The InChIKey is FKHYKZVXCQQVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-3-4-21(25)17-7-10-20(19(22)15-17)23-11-13-24(14-12-23)28(26,27)18-8-5-16(2)6-9-18/h5-10,15H,3-4,11-14H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one?
1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one has a molecular weight of 404.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]butan-1-one is sourced from PubChem (CID 619281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).