1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid

C21H26N2O6S2 — CID 2902703

IUPAC1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O2S2.C2H2O4/c1-24-19-9-7-17(8-10-19)15-20-11-13-21(14-12-20)25(22,23)16-18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10H,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyZAJNMHGZSVAOCB-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.21
Rot. Bonds6

About 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid

1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (PubChem CID 2902703) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
PubChem CID2902703
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Name1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O2S2.C2H2O4/c1-24-19-9-7-17(8-10-19)15-20-11-13-21(14-12-20)25(22,23)16-18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10H,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyZAJNMHGZSVAOCB-UHFFFAOYSA-N
XLogP2.21
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)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-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (CID 2902703) is 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is CSc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is ZAJNMHGZSVAOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S2.C2H2O4/c1-24-19-9-7-17(8-10-19)15-20-11-13-21(14-12-20)25(22,23)16-18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10H,11-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 466.58 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2902703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).