1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone

C18H18FN3O5S — CID 9496806

IUPAC1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O5S/c19-16-3-1-2-4-17(16)28(26,27)21-11-9-20(10-12-21)18(23)13-14-5-7-15(8-6-14)22(24)25/h1-8H,9-13H2
InChIKeyAJVLRNXUWGWMQN-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.81
Rot. Bonds5

About 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone

1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 9496806) has the molecular formula C18H18FN3O5S and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID9496806
Molecular FormulaC18H18FN3O5S
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O5S/c19-16-3-1-2-4-17(16)28(26,27)21-11-9-20(10-12-21)18(23)13-14-5-7-15(8-6-14)22(24)25/h1-8H,9-13H2
InChIKeyAJVLRNXUWGWMQN-UHFFFAOYSA-N
XLogP1.81
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43010676
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
2-(3,4-dimethoxyphenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7750532
2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26260796
2-(4-fluorophenyl)-1-[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55682064
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 26261350
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone (CID 9496806) is 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is AJVLRNXUWGWMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5S/c19-16-3-1-2-4-17(16)28(26,27)21-11-9-20(10-12-21)18(23)13-14-5-7-15(8-6-14)22(24)25/h1-8H,9-13H2.
What are the key properties of 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 407.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 9496806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).