1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

C22H27FN2O9S — CID 2902777

IUPAC1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H25FN2O5S.C2H2O4/c1-26-18-13-20(28-3)19(27-2)12-15(18)14-22-8-10-23(11-9-22)29(24,25)17-6-4-16(21)5-7-17;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySFEZEJYPHXGECV-UHFFFAOYSA-N
MW514.53 g/mol
LogP1.51
Rot. Bonds7

About 1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 2902777) has the molecular formula C22H27FN2O9S and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID2902777
Molecular FormulaC22H27FN2O9S
Molecular Weight514.53 g/mol
Exact Mass514.14
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H25FN2O5S.C2H2O4/c1-26-18-13-20(28-3)19(27-2)12-15(18)14-22-8-10-23(11-9-22)29(24,25)17-6-4-16(21)5-7-17;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySFEZEJYPHXGECV-UHFFFAOYSA-N
XLogP1.51
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 51.51
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-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 2902777) is 1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is SFEZEJYPHXGECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O5S.C2H2O4/c1-26-18-13-20(28-3)19(27-2)12-15(18)14-22-8-10-23(11-9-22)29(24,25)17-6-4-16(21)5-7-17;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 514.53 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2902777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).