1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine

C16H18N4O4S — CID 5006868

IUPAC1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C16H18N4O4S/c21-20(22)15-6-1-2-7-16(15)25(23,24)19-11-9-18(10-12-19)13-14-5-3-4-8-17-14/h1-8H,9-13H2
InChIKeyXMXYHYOJVBZUAH-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.50
Rot. Bonds5

About 1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine

1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine (PubChem CID 5006868) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
PubChem CID5006868
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C16H18N4O4S/c21-20(22)15-6-1-2-7-16(15)25(23,24)19-11-9-18(10-12-19)13-14-5-3-4-8-17-14/h1-8H,9-13H2
InChIKeyXMXYHYOJVBZUAH-UHFFFAOYSA-N
XLogP1.50
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
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-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine (CID 5006868) is 1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
The InChIKey is XMXYHYOJVBZUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-20(22)15-6-1-2-7-16(15)25(23,24)19-11-9-18(10-12-19)13-14-5-3-4-8-17-14/h1-8H,9-13H2.
What are the key properties of 1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine has a molecular weight of 362.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine is sourced from PubChem (CID 5006868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).