[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

C24H23F2N3O3S — CID 59822766

IUPAC[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(N)cc3F)CC2)c1
InChIInChI=1S/C24H23F2N3O3S/c1-33(31,32)19-7-8-20(16-2-4-17(25)5-3-16)21(15-19)24(30)29-12-10-28(11-13-29)23-9-6-18(27)14-22(23)26/h2-9,14-15H,10-13,27H2,1H3
InChIKeyDAPKZHQMEQRNPY-UHFFFAOYSA-N
MW471.53 g/mol
LogP3.58
Rot. Bonds4

About [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (PubChem CID 59822766) has the molecular formula C24H23F2N3O3S and a molecular weight of 471.53 g/mol. Its IUPAC name is [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
PubChem CID59822766
Molecular FormulaC24H23F2N3O3S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Name[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(N)cc3F)CC2)c1
InChIInChI=1S/C24H23F2N3O3S/c1-33(31,32)19-7-8-20(16-2-4-17(25)5-3-16)21(15-19)24(30)29-12-10-28(11-13-29)23-9-6-18(27)14-22(23)26/h2-9,14-15H,10-13,27H2,1H3
InChIKeyDAPKZHQMEQRNPY-UHFFFAOYSA-N
XLogP3.58
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2315073
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2531485
N-(4-butylphenyl)-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl]-4-methylBenzenesulfonamide
CID 5201899
1-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10001441
1-(2-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10319221
3-Fluoro-4-(4-(4-(methylsulfonyl)biphenylcarbonyl)piperazin-1-yl)benzonitrile
CID 11202082
(4''-Fluoro-4-(methylsulfonyl)biphenyl-2-yl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11214321
(4-(Methylsulfonyl)biphenyl-2-yl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11248803
(2-Cyclohexyl-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11294866
1-[2-Fluoro-4-(methylsulfonyl)phenyl]-4-{[4-(methylsulfonyl)-2-biphenylyl]carbonyl}piperazine
CID 11854550
3-(3,4-Difluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293785
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293798

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (CID 59822766) is [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(N)cc3F)CC2)c1.
What is the InChIKey of [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The InChIKey is DAPKZHQMEQRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3S/c1-33(31,32)19-7-8-20(16-2-4-17(25)5-3-16)21(15-19)24(30)29-12-10-28(11-13-29)23-9-6-18(27)14-22(23)26/h2-9,14-15H,10-13,27H2,1H3.
What are the key properties of [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone has a molecular weight of 471.53 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 59822766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).