1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine

C15H16N4O4S — CID 3128179

IUPAC1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C15H16N4O4S/c20-19(21)13-4-3-5-14(12-13)24(22,23)18-10-8-17(9-11-18)15-6-1-2-7-16-15/h1-7,12H,8-11H2
InChIKeyZIMLZVWWONBLOM-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.50
Rot. Bonds4

About 1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine

1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine (PubChem CID 3128179) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
PubChem CID3128179
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C15H16N4O4S/c20-19(21)13-4-3-5-14(12-13)24(22,23)18-10-8-17(9-11-18)15-6-1-2-7-16-15/h1-7,12H,8-11H2
InChIKeyZIMLZVWWONBLOM-UHFFFAOYSA-N
XLogP1.50
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine (CID 3128179) is 1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The InChIKey is ZIMLZVWWONBLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c20-19(21)13-4-3-5-14(12-13)24(22,23)18-10-8-17(9-11-18)15-6-1-2-7-16-15/h1-7,12H,8-11H2.
What are the key properties of 1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine?
1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine has a molecular weight of 348.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 3128179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).