1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid

C21H25FN2O8S — CID 653250

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H23FN2O4S.C2H2O4/c1-25-18-8-3-15(13-19(18)26-2)14-21-9-11-22(12-10-21)27(23,24)17-6-4-16(20)5-7-17;3-1(4)2(5)6/h3-8,13H,9-12,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCOXDVPMRRZGWIF-UHFFFAOYSA-N
MW484.50 g/mol
LogP1.50
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid

1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid (PubChem CID 653250) has the molecular formula C21H25FN2O8S and a molecular weight of 484.50 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
PubChem CID653250
Molecular FormulaC21H25FN2O8S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H23FN2O4S.C2H2O4/c1-25-18-8-3-15(13-19(18)26-2)14-21-9-11-22(12-10-21)27(23,24)17-6-4-16(20)5-7-17;3-1(4)2(5)6/h3-8,13H,9-12,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCOXDVPMRRZGWIF-UHFFFAOYSA-N
XLogP1.50
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 652054
CID 652054
1-(4-Fluoro-benzenesulfonyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
CID 654397
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-(3,4-Dimethoxy-benzyl)-4-(3-fluoro-benzyl)-piperazine
CID 17367298
N-{4-[4-(3,4-Dimethoxy-benzyl)-piperazine-1-sulfonyl]-phenyl}-acetamide
CID 649125
2-(3-Fluorobenzenesulfonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 983821
4-(4-Benzenesulfonyl-piperazin-1-ylmethyl)-2,6-dimethoxy-phenol
CID 1074782
1-Benzo[1,3]dioxol-5-ylmethyl-4-(toluene-4-sulfonyl)-piperazine
CID 1151378
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(3-methylphenyl)sulfonyl]piperazine
CID 1236404
1-[(3-Ethoxy-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 2168223

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid (CID 653250) is 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid is COc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is COXDVPMRRZGWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S.C2H2O4/c1-25-18-8-3-15(13-19(18)26-2)14-21-9-11-22(12-10-21)27(23,24)17-6-4-16(20)5-7-17;3-1(4)2(5)6/h3-8,13H,9-12,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 484.50 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 653250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).