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

C24H24FN3O3S — CID 59822756

IUPAC[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(N)cc3)CC2)c1
InChIInChI=1S/C24H24FN3O3S/c1-32(30,31)21-10-11-22(17-2-4-18(25)5-3-17)23(16-21)24(29)28-14-12-27(13-15-28)20-8-6-19(26)7-9-20/h2-11,16H,12-15,26H2,1H3
InChIKeyVQRWGRSYXDSYPC-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.44
Rot. Bonds4

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

[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (PubChem CID 59822756) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is [4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
PubChem CID59822756
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(N)cc3)CC2)c1
InChIInChI=1S/C24H24FN3O3S/c1-32(30,31)21-10-11-22(17-2-4-18(25)5-3-17)23(16-21)24(29)28-14-12-27(13-15-28)20-8-6-19(26)7-9-20/h2-11,16H,12-15,26H2,1H3
InChIKeyVQRWGRSYXDSYPC-UHFFFAOYSA-N
XLogP3.44
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.44
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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 11857189
2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
CID 59822719
1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59822724
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(1,1,1,3-tetrafluoro-2-methoxypropan-2-yl)phenyl]piperazin-1-yl]methanone
CID 71056623
[4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 143289020
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853721
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
CID 59822703
[4-[4-(1,3-dihydroxypropyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 69248589
[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822742
[4-[4-(1-ethoxyethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822782
[4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
CID 59822709

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (CID 59822756) is [4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(N)cc3)CC2)c1.
What is the InChIKey of [4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The InChIKey is VQRWGRSYXDSYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-32(30,31)21-10-11-22(17-2-4-18(25)5-3-17)23(16-21)24(29)28-14-12-27(13-15-28)20-8-6-19(26)7-9-20/h2-11,16H,12-15,26H2,1H3.
What are the key properties of [4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone has a molecular weight of 453.54 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 59822756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).