1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

C22H28N2O6S — CID 17365986

IUPAC1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O2S.C2H2O4/c1-3-18-6-8-19(9-7-18)16-21-12-14-22(15-13-21)25(23,24)20-10-4-17(2)5-11-20;3-1(4)2(5)6/h4-11H,3,12-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYEWGYGOKRLWHHH-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.22
Rot. Bonds5

About 1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (PubChem CID 17365986) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
PubChem CID17365986
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O2S.C2H2O4/c1-3-18-6-8-19(9-7-18)16-21-12-14-22(15-13-21)25(23,24)20-10-4-17(2)5-11-20;3-1(4)2(5)6/h4-11H,3,12-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYEWGYGOKRLWHHH-UHFFFAOYSA-N
XLogP2.22
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (CID 17365986) is 1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is CCc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is YEWGYGOKRLWHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.C2H2O4/c1-3-18-6-8-19(9-7-18)16-21-12-14-22(15-13-21)25(23,24)20-10-4-17(2)5-11-20;3-1(4)2(5)6/h4-11H,3,12-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 448.54 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 17365986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).