1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine

C16H18N4O4S — CID 9111347

IUPAC1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C16H18N4O4S/c1-13-4-6-14(7-5-13)25(23,24)19-11-9-18(10-12-19)16-15(20(21)22)3-2-8-17-16/h2-8H,9-12H2,1H3
InChIKeyJYSIWWVOXFISJK-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.81
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine

1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine (PubChem CID 9111347) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
PubChem CID9111347
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C16H18N4O4S/c1-13-4-6-14(7-5-13)25(23,24)19-11-9-18(10-12-19)16-15(20(21)22)3-2-8-17-16/h2-8H,9-12H2,1H3
InChIKeyJYSIWWVOXFISJK-UHFFFAOYSA-N
XLogP1.81
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.81
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-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine (CID 9111347) is 1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine is Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine?
The InChIKey is JYSIWWVOXFISJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-13-4-6-14(7-5-13)25(23,24)19-11-9-18(10-12-19)16-15(20(21)22)3-2-8-17-16/h2-8H,9-12H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine?
1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine has a molecular weight of 362.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 9111347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).