1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine

C22H28N4O4S — CID 2902453

IUPAC1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H28N4O4S/c27-26(28)21-8-4-5-9-22(21)31(29,30)25-16-14-24(15-17-25)20-10-12-23(13-11-20)18-19-6-2-1-3-7-19/h1-9,20H,10-18H2
InChIKeyTUWYFZVRAYPQFE-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.57
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine

1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 2902453) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID2902453
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H28N4O4S/c27-26(28)21-8-4-5-9-22(21)31(29,30)25-16-14-24(15-17-25)20-10-12-23(13-11-20)18-19-6-2-1-3-7-19/h1-9,20H,10-18H2
InChIKeyTUWYFZVRAYPQFE-UHFFFAOYSA-N
XLogP2.57
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.57
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-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine (CID 2902453) is 1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is TUWYFZVRAYPQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c27-26(28)21-8-4-5-9-22(21)31(29,30)25-16-14-24(15-17-25)20-10-12-23(13-11-20)18-19-6-2-1-3-7-19/h1-9,20H,10-18H2.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine?
1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 444.56 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2902453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).