1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid

C24H30N4O8S — CID 2900117

IUPAC1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C22H28N4O4S.C2H2O4/c27-26(28)21-6-8-22(9-7-21)31(29,30)25-16-14-24(15-17-25)20-10-12-23(13-11-20)18-19-4-2-1-3-5-19;3-1(4)2(5)6/h1-9,20H,10-18H2;(H,3,4)(H,5,6)
InChIKeyVFJNZMBHGKKNKY-UHFFFAOYSA-N
MW534.59 g/mol
LogP1.72
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid

1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid (PubChem CID 2900117) has the molecular formula C24H30N4O8S and a molecular weight of 534.59 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
PubChem CID2900117
Molecular FormulaC24H30N4O8S
Molecular Weight534.59 g/mol
Exact Mass534.18
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C22H28N4O4S.C2H2O4/c27-26(28)21-6-8-22(9-7-21)31(29,30)25-16-14-24(15-17-25)20-10-12-23(13-11-20)18-19-4-2-1-3-5-19;3-1(4)2(5)6/h1-9,20H,10-18H2;(H,3,4)(H,5,6)
InChIKeyVFJNZMBHGKKNKY-UHFFFAOYSA-N
XLogP1.72
TPSA161.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid (CID 2900117) is 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is VFJNZMBHGKKNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S.C2H2O4/c27-26(28)21-6-8-22(9-7-21)31(29,30)25-16-14-24(15-17-25)20-10-12-23(13-11-20)18-19-4-2-1-3-5-19;3-1(4)2(5)6/h1-9,20H,10-18H2;(H,3,4)(H,5,6).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 534.59 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2900117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).