1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone

C20H21F2N3O2S — CID 52895268

IUPAC1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C20H21F2N3O2S/c1-14(26)24-10-12-25(13-11-24)19(27)17-4-2-3-5-18(17)23-15-6-8-16(9-7-15)28-20(21)22/h2-9,20,23H,10-13H2,1H3
InChIKeyAUUOHVTWKRVBFE-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.05
Rot. Bonds5

About 1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone

1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 52895268) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
PubChem CID52895268
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C20H21F2N3O2S/c1-14(26)24-10-12-25(13-11-24)19(27)17-4-2-3-5-18(17)23-15-6-8-16(9-7-15)28-20(21)22/h2-9,20,23H,10-13H2,1H3
InChIKeyAUUOHVTWKRVBFE-UHFFFAOYSA-N
XLogP4.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
CID 112792151
azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone
CID 2313407
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-piperazin-1-ylmethanone
CID 1182724
2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55520479
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 2313287
1-[4-[2-[4-(difluoromethoxy)anilino]benzoyl]piperazin-1-yl]ethanone
CID 51210779
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid
CID 1184280
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate
CID 6973014
2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
CID 112812209
2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(difluoromethylsulfanyl)phenyl]benzamide
CID 21179535
1-[4-[4-(difluoromethylsulfanyl)anilino]piperidin-1-yl]ethanone
CID 43779000
(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 16540557

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone (CID 52895268) is 1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is AUUOHVTWKRVBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-14(26)24-10-12-25(13-11-24)19(27)17-4-2-3-5-18(17)23-15-6-8-16(9-7-15)28-20(21)22/h2-9,20,23H,10-13H2,1H3.
What are the key properties of 1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone?
1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 405.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 52895268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).