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

C25H23F2N3O2S — CID 112792151

IUPAC[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C25H23F2N3O2S/c26-25(27)33-20-12-10-19(11-13-20)28-22-9-5-4-8-21(22)24(32)30-16-14-29(15-17-30)23(31)18-6-2-1-3-7-18/h1-13,25,28H,14-17H2
InChIKeyPMNBKZUUXIDAOM-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.34
Rot. Bonds6

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

[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone (PubChem CID 112792151) has the molecular formula C25H23F2N3O2S and a molecular weight of 467.54 g/mol. Its IUPAC name is [4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
PubChem CID112792151
Molecular FormulaC25H23F2N3O2S
Molecular Weight467.54 g/mol
Exact Mass467.15
IUPAC Name[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C25H23F2N3O2S/c26-25(27)33-20-12-10-19(11-13-20)28-22-9-5-4-8-21(22)24(32)30-16-14-29(15-17-30)23(31)18-6-2-1-3-7-18/h1-13,25,28H,14-17H2
InChIKeyPMNBKZUUXIDAOM-UHFFFAOYSA-N
XLogP5.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 52895268
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
(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
[4-(2-anilinobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46399270
2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(difluoromethylsulfanyl)phenyl]benzamide
CID 21179535
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
(4-fluorophenyl)-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]methanone
CID 46472653
1-[4-[2-[4-(difluoromethoxy)anilino]benzoyl]piperazin-1-yl]ethanone
CID 51210779

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone (CID 112792151) is [4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of [4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is PMNBKZUUXIDAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2S/c26-25(27)33-20-12-10-19(11-13-20)28-22-9-5-4-8-21(22)24(32)30-16-14-29(15-17-30)23(31)18-6-2-1-3-7-18/h1-13,25,28H,14-17H2.
What are the key properties of [4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone?
[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 467.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 112792151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).