1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid

C20H24N2O6S — CID 17365984

IUPAC1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H22N2O2S.C2H2O4/c1-16-7-9-17(10-8-16)15-19-11-13-20(14-12-19)23(21,22)18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10H,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyXDMUGCNKXLOGNE-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.66
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid

1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid (PubChem CID 17365984) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
PubChem CID17365984
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H22N2O2S.C2H2O4/c1-16-7-9-17(10-8-16)15-19-11-13-20(14-12-19)23(21,22)18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10H,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyXDMUGCNKXLOGNE-UHFFFAOYSA-N
XLogP1.66
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;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-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid (CID 17365984) is 1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid is Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is XDMUGCNKXLOGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S.C2H2O4/c1-16-7-9-17(10-8-16)15-19-11-13-20(14-12-19)23(21,22)18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10H,11-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid?
1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 420.49 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17365984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).