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

C22H28N2O9S — CID 17366089

IUPAC1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O5S.C2H2O4/c1-25-18-13-16(14-19(26-2)20(18)27-3)15-21-9-11-22(12-10-21)28(23,24)17-7-5-4-6-8-17;3-1(4)2(5)6/h4-8,13-14H,9-12,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyUORWECJQEDRIKD-UHFFFAOYSA-N
MW496.54 g/mol
LogP1.37
Rot. Bonds7

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

1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17366089) has the molecular formula C22H28N2O9S and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17366089
Molecular FormulaC22H28N2O9S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O5S.C2H2O4/c1-25-18-13-16(14-19(26-2)20(18)27-3)15-21-9-11-22(12-10-21)28(23,24)17-7-5-4-6-8-17;3-1(4)2(5)6/h4-8,13-14H,9-12,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyUORWECJQEDRIKD-UHFFFAOYSA-N
XLogP1.37
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 17366089) is 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is UORWECJQEDRIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S.C2H2O4/c1-25-18-13-16(14-19(26-2)20(18)27-3)15-21-9-11-22(12-10-21)28(23,24)17-7-5-4-6-8-17;3-1(4)2(5)6/h4-8,13-14H,9-12,15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 496.54 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).