1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

C23H30N2O10S — CID 24746821

IUPAC1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2O6S.C2H2O4/c1-26-17-5-7-18(8-6-17)30(24,25)23-11-9-22(10-12-23)15-16-13-19(27-2)21(29-4)20(14-16)28-3;3-1(4)2(5)6/h5-8,13-14H,9-12,15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVIXHSBVJPJNEGH-UHFFFAOYSA-N
MW526.56 g/mol
LogP1.38
Rot. Bonds8

About 1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 24746821) has the molecular formula C23H30N2O10S and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID24746821
Molecular FormulaC23H30N2O10S
Molecular Weight526.56 g/mol
Exact Mass526.16
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2O6S.C2H2O4/c1-26-17-5-7-18(8-6-17)30(24,25)23-11-9-22(10-12-23)15-16-13-19(27-2)21(29-4)20(14-16)28-3;3-1(4)2(5)6/h5-8,13-14H,9-12,15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVIXHSBVJPJNEGH-UHFFFAOYSA-N
XLogP1.38
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 24746821) is 1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is VIXHSBVJPJNEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S.C2H2O4/c1-26-17-5-7-18(8-6-17)30(24,25)23-11-9-22(10-12-23)15-16-13-19(27-2)21(29-4)20(14-16)28-3;3-1(4)2(5)6/h5-8,13-14H,9-12,15H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 526.56 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 24746821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).