1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine

C21H20N4O4S2 — CID 2920149

IUPAC1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1ccccn1
InChIInChI=1S/C21H20N4O4S2/c26-25(27)19-10-9-17(16-20(19)30-21-8-4-5-11-22-21)23-12-14-24(15-13-23)31(28,29)18-6-2-1-3-7-18/h1-11,16H,12-15H2
InChIKeyJYUZTCSKEDWABK-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.65
Rot. Bonds6

About 1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine

1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine (PubChem CID 2920149) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine
PubChem CID2920149
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1ccccn1
InChIInChI=1S/C21H20N4O4S2/c26-25(27)19-10-9-17(16-20(19)30-21-8-4-5-11-22-21)23-12-14-24(15-13-23)31(28,29)18-6-2-1-3-7-18/h1-11,16H,12-15H2
InChIKeyJYUZTCSKEDWABK-UHFFFAOYSA-N
XLogP3.65
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine (CID 2920149) is 1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1ccccn1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
The InChIKey is JYUZTCSKEDWABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c26-25(27)19-10-9-17(16-20(19)30-21-8-4-5-11-22-21)23-12-14-24(15-13-23)31(28,29)18-6-2-1-3-7-18/h1-11,16H,12-15H2.
What are the key properties of 1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine has a molecular weight of 456.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine is sourced from PubChem (CID 2920149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).