[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone

C21H22F2N2O2S — CID 32772704

IUPAC[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3ccc(SC(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H22F2N2O2S/c1-2-15-3-5-16(6-4-15)19(26)24-11-13-25(14-12-24)20(27)17-7-9-18(10-8-17)28-21(22)23/h3-10,21H,2,11-14H2,1H3
InChIKeyKUZDFYVWMDUIPG-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.16
Rot. Bonds5

About [4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone

[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone (PubChem CID 32772704) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is [4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
PubChem CID32772704
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Name[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3ccc(SC(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H22F2N2O2S/c1-2-15-3-5-16(6-4-15)19(26)24-11-13-25(14-12-24)20(27)17-7-9-18(10-8-17)28-21(22)23/h3-10,21H,2,11-14H2,1H3
InChIKeyKUZDFYVWMDUIPG-UHFFFAOYSA-N
XLogP4.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(difluoromethylsulfanyl)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 42093720
[4-(difluoromethyl)piperidin-1-yl]-(4-ethylphenyl)methanone
CID 118929982
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 55685327
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 120807609
N-[1-[4-(difluoromethylsulfanyl)benzoyl]piperidin-4-yl]propane-1-sulfonamide
CID 38817744
[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770596
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
(4-ethylphenyl)-[4-(pyridazine-4-carbonyl)piperazin-1-yl]methanone
CID 146084360
[4-(difluoromethylsulfanyl)phenyl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 30946750
[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46592446
[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030110

Frequently Asked Questions

What is the IUPAC name of [4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone (CID 32772704) is [4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CCN(C(=O)c3ccc(SC(F)F)cc3)CC2)cc1.
What is the InChIKey of [4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The InChIKey is KUZDFYVWMDUIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c1-2-15-3-5-16(6-4-15)19(26)24-11-13-25(14-12-24)20(27)17-7-9-18(10-8-17)28-21(22)23/h3-10,21H,2,11-14H2,1H3.
What are the key properties of [4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone has a molecular weight of 404.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 32772704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).