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

C24H22FN3O5S — CID 11857189

IUPAC[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C24H22FN3O5S/c1-34(32,33)21-10-11-22(17-2-4-18(25)5-3-17)23(16-21)24(29)27-14-12-26(13-15-27)19-6-8-20(9-7-19)28(30)31/h2-11,16H,12-15H2,1H3
InChIKeyIECINHDJRKSWEV-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.77
Rot. Bonds5

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

[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 11857189) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID11857189
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Name[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C24H22FN3O5S/c1-34(32,33)21-10-11-22(17-2-4-18(25)5-3-17)23(16-21)24(29)27-14-12-26(13-15-27)19-6-8-20(9-7-19)28(30)31/h2-11,16H,12-15H2,1H3
InChIKeyIECINHDJRKSWEV-UHFFFAOYSA-N
XLogP3.77
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822756
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
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
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
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
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 11857189) is [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is IECINHDJRKSWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5S/c1-34(32,33)21-10-11-22(17-2-4-18(25)5-3-17)23(16-21)24(29)27-14-12-26(13-15-27)19-6-8-20(9-7-19)28(30)31/h2-11,16H,12-15H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 483.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11857189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).