1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid

C19H21FN2O6S — CID 171154759

IUPAC1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H19FN2O2S.C2H2O4/c18-16-8-6-15(7-9-16)14-19-10-12-20(13-11-19)23(21,22)17-4-2-1-3-5-17;3-1(4)2(5)6/h1-9H,10-14H2;(H,3,4)(H,5,6)
InChIKeyOLOJKYUXASOVFG-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.49
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid

1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid (PubChem CID 171154759) has the molecular formula C19H21FN2O6S and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
PubChem CID171154759
Molecular FormulaC19H21FN2O6S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Name1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H19FN2O2S.C2H2O4/c18-16-8-6-15(7-9-16)14-19-10-12-20(13-11-19)23(21,22)17-4-2-1-3-5-17;3-1(4)2(5)6/h1-9H,10-14H2;(H,3,4)(H,5,6)
InChIKeyOLOJKYUXASOVFG-UHFFFAOYSA-N
XLogP1.49
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71902996
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974
N-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902107
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
1-(4-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid (CID 171154759) is 1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is OLOJKYUXASOVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S.C2H2O4/c18-16-8-6-15(7-9-16)14-19-10-12-20(13-11-19)23(21,22)17-4-2-1-3-5-17;3-1(4)2(5)6/h1-9H,10-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid?
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 424.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 171154759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).