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

C17H16FN3O5S — CID 1342643

IUPAC(2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H16FN3O5S/c18-14-6-2-1-5-13(14)17(22)19-9-11-20(12-10-19)27(25,26)16-8-4-3-7-15(16)21(23)24/h1-8H,9-12H2
InChIKeyMUUDWRYSXQPPBD-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.88
Rot. Bonds4

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

(2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 1342643) has the molecular formula C17H16FN3O5S and a molecular weight of 393.40 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID1342643
Molecular FormulaC17H16FN3O5S
Molecular Weight393.40 g/mol
Exact Mass393.08
IUPAC Name(2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H16FN3O5S/c18-14-6-2-1-5-13(14)17(22)19-9-11-20(12-10-19)27(25,26)16-8-4-3-7-15(16)21(23)24/h1-8H,9-12H2
InChIKeyMUUDWRYSXQPPBD-UHFFFAOYSA-N
XLogP1.88
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 1342643) is (2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is MUUDWRYSXQPPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O5S/c18-14-6-2-1-5-13(14)17(22)19-9-11-20(12-10-19)27(25,26)16-8-4-3-7-15(16)21(23)24/h1-8H,9-12H2.
What are the key properties of (2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 393.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 1342643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).