[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone

C21H24F2N2O3S — CID 43022485

IUPAC[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C21H24F2N2O3S/c1-3-15(2)16-4-7-18(8-5-16)29(27,28)25-12-10-24(11-13-25)21(26)19-14-17(22)6-9-20(19)23/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyCAHYUSFSCYQKCJ-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.62
Rot. Bonds5

About [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone

[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone (PubChem CID 43022485) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone
PubChem CID43022485
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C21H24F2N2O3S/c1-3-15(2)16-4-7-18(8-5-16)29(27,28)25-12-10-24(11-13-25)21(26)19-14-17(22)6-9-20(19)23/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyCAHYUSFSCYQKCJ-UHFFFAOYSA-N
XLogP3.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 43011160
4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330153
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 7944164
3-bromo-N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-5-fluorophenyl]benzamide
CID 166352866
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
CID 46581941
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51146569
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 42905627
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
[2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methoxyacetate
CID 9230162

Frequently Asked Questions

What is the IUPAC name of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone?
The IUPAC name of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone (CID 43022485) is [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone.
What is the SMILES notation for [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone?
The canonical SMILES for [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone?
The InChIKey is CAHYUSFSCYQKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c1-3-15(2)16-4-7-18(8-5-16)29(27,28)25-12-10-24(11-13-25)21(26)19-14-17(22)6-9-20(19)23/h4-9,14-15H,3,10-13H2,1-2H3.
What are the key properties of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone?
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone has a molecular weight of 422.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 43022485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).