1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one

C22H26F2N2O3S — CID 46489797

IUPAC1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C22H26F2N2O3S/c1-16(2)18-6-3-17(4-7-18)5-10-22(27)25-11-13-26(14-12-25)30(28,29)19-8-9-20(23)21(24)15-19/h3-4,6-9,15-16H,5,10-14H2,1-2H3
InChIKeyLTTOHOARPTWRTA-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.55
Rot. Bonds6

About 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 46489797) has the molecular formula C22H26F2N2O3S and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID46489797
Molecular FormulaC22H26F2N2O3S
Molecular Weight436.52 g/mol
Exact Mass436.16
IUPAC Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C22H26F2N2O3S/c1-16(2)18-6-3-17(4-7-18)5-10-22(27)25-11-13-26(14-12-25)30(28,29)19-8-9-20(23)21(24)15-19/h3-4,6-9,15-16H,5,10-14H2,1-2H3
InChIKeyLTTOHOARPTWRTA-UHFFFAOYSA-N
XLogP3.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037
3-(4-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110421823
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
CID 55704573
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 24537452
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one (CID 46489797) is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one is CC(C)c1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is LTTOHOARPTWRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3S/c1-16(2)18-6-3-17(4-7-18)5-10-22(27)25-11-13-26(14-12-25)30(28,29)19-8-9-20(23)21(24)15-19/h3-4,6-9,15-16H,5,10-14H2,1-2H3.
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 436.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 46489797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).