[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone

C18H18FN3O6S — CID 26261350

IUPAC[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O6S/c1-28-16-7-6-13(22(24)25)12-14(16)18(23)20-8-10-21(11-9-20)29(26,27)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3
InChIKeyLYUZRCWPAIYLAR-UHFFFAOYSA-N
MW423.42 g/mol
LogP1.89
Rot. Bonds5

About [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone

[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone (PubChem CID 26261350) has the molecular formula C18H18FN3O6S and a molecular weight of 423.42 g/mol. Its IUPAC name is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
PubChem CID26261350
Molecular FormulaC18H18FN3O6S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O6S/c1-28-16-7-6-13(22(24)25)12-14(16)18(23)20-8-10-21(11-9-20)29(26,27)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3
InChIKeyLYUZRCWPAIYLAR-UHFFFAOYSA-N
XLogP1.89
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxy-5-nitrobenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33007439
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
(5-chloro-2-methoxyphenyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26757252
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26898924
2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 33277567
1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55365594
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9496806
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone (CID 26261350) is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The canonical SMILES for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The InChIKey is LYUZRCWPAIYLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O6S/c1-28-16-7-6-13(22(24)25)12-14(16)18(23)20-8-10-21(11-9-20)29(26,27)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone has a molecular weight of 423.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone is sourced from PubChem (CID 26261350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).