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

C22H27FN2O9S — CID 654397

IUPAC1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25FN2O5S.C2H2O4/c1-26-18-12-15(13-19(27-2)20(18)28-3)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)
InChIKeyXOGKUIQVEMKYBU-UHFFFAOYSA-N
MW514.53 g/mol
LogP1.51
Rot. Bonds7

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

1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 654397) has the molecular formula C22H27FN2O9S and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID654397
Molecular FormulaC22H27FN2O9S
Molecular Weight514.53 g/mol
Exact Mass514.14
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25FN2O5S.C2H2O4/c1-26-18-12-15(13-19(27-2)20(18)28-3)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)
InChIKeyXOGKUIQVEMKYBU-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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Related Compounds

CID 652054
CID 652054
1-(3,4-Dimethoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122329
1-(4-Fluoro-benzenesulfonyl)-4-(2,4,5-trimethoxy-benzyl)-piperazine
CID 2902777
1-(3,4-Dimethoxy-benzyl)-4-(2-fluoro-benzyl)-piperazine
CID 17366976
1-(2-Trifluoromethyl-benzyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
CID 17367245
1-(4-Trifluoromethyl-benzyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
CID 17367277
1-(3,4-Dimethoxy-benzyl)-4-(3-fluoro-benzyl)-piperazine
CID 17367298
1-(3-Fluoro-benzyl)-4-(2,4,5-trimethoxy-benzyl)-piperazine
CID 24746792
1-(3,4-Dimethoxy-benzyl)-4-(4-fluoro-benzenesulfonyl)-piperazine
CID 653250
4-(4-Benzenesulfonyl-piperazin-1-ylmethyl)-2,6-dimethoxy-phenol
CID 1074782
2,6-Dimethoxy-4-({4-[4-(methylthio)benzyl]-1-piperazinyl}methyl)phenol ethanedioate (salt)
CID 2902733
1-{2-[(4-Methylphenyl)thio]ethyl}-4-(2,3,4-trimethoxybenzyl)piperazine oxalate
CID 2949081

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 654397) is 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is XOGKUIQVEMKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O5S.C2H2O4/c1-26-18-12-15(13-19(27-2)20(18)28-3)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-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-(4-fluorophenyl)sulfonyl-4-[(3,4,5-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-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 654397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).