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

C17H16FN3O5S — CID 1151473

IUPAC(3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H16FN3O5S/c18-14-3-1-2-13(12-14)17(22)19-8-10-20(11-9-19)27(25,26)16-6-4-15(5-7-16)21(23)24/h1-7,12H,8-11H2
InChIKeyJKGCDHBKKSZRID-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.88
Rot. Bonds4

About (3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 1151473) has the molecular formula C17H16FN3O5S and a molecular weight of 393.40 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID1151473
Molecular FormulaC17H16FN3O5S
Molecular Weight393.40 g/mol
Exact Mass393.08
IUPAC Name(3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H16FN3O5S/c18-14-3-1-2-13(12-14)17(22)19-8-10-20(11-9-19)27(25,26)16-6-4-15(5-7-16)21(23)24/h1-7,12H,8-11H2
InChIKeyJKGCDHBKKSZRID-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 (3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 1151473) is (3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is JKGCDHBKKSZRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O5S/c18-14-3-1-2-13(12-14)17(22)19-8-10-20(11-9-19)27(25,26)16-6-4-15(5-7-16)21(23)24/h1-7,12H,8-11H2.
What are the key properties of (3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(3-fluorophenyl)-[4-(4-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 (3-fluorophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 1151473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).