1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium

C15H17N4O2S+ — CID 7124503

IUPAC1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1Sc1ccccn1
InChIInChI=1S/C15H16N4O2S/c20-19(21)13-5-4-12(18-9-7-16-8-10-18)11-14(13)22-15-3-1-2-6-17-15/h1-6,11,16H,7-10H2/p+1
InChIKeyGSLQKMWETAUABR-UHFFFAOYSA-O
MW317.39 g/mol
LogP1.52
Rot. Bonds4

About 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium

1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium (PubChem CID 7124503) has the molecular formula C15H17N4O2S+ and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium
PubChem CID7124503
Molecular FormulaC15H17N4O2S+
Molecular Weight317.39 g/mol
Exact Mass317.11
IUPAC Name1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1Sc1ccccn1
InChIInChI=1S/C15H16N4O2S/c20-19(21)13-5-4-12(18-9-7-16-8-10-18)11-14(13)22-15-3-1-2-6-17-15/h1-6,11,16H,7-10H2/p+1
InChIKeyGSLQKMWETAUABR-UHFFFAOYSA-O
XLogP1.52
TPSA75.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
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 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium?
The IUPAC name of 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium (CID 7124503) is 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium.
What is the SMILES notation for 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium?
The canonical SMILES for 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium is O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1Sc1ccccn1.
What is the InChIKey of 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium?
The InChIKey is GSLQKMWETAUABR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N4O2S/c20-19(21)13-5-4-12(18-9-7-16-8-10-18)11-14(13)22-15-3-1-2-6-17-15/h1-6,11,16H,7-10H2/p+1.
What are the key properties of 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium?
1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium has a molecular weight of 317.39 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium is sourced from PubChem (CID 7124503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).