1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid

C23H23FN2O6S — CID 2902367

IUPAC1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN2O2S.C2H2O4/c22-20-8-5-17(6-9-20)16-23-11-13-24(14-12-23)27(25,26)21-10-7-18-3-1-2-4-19(18)15-21;3-1(4)2(5)6/h1-10,15H,11-14,16H2;(H,3,4)(H,5,6)
InChIKeyDZZPNXBITWEQTR-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.64
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid

1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid (PubChem CID 2902367) has the molecular formula C23H23FN2O6S and a molecular weight of 474.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
PubChem CID2902367
Molecular FormulaC23H23FN2O6S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Name1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN2O2S.C2H2O4/c22-20-8-5-17(6-9-20)16-23-11-13-24(14-12-23)27(25,26)21-10-7-18-3-1-2-4-19(18)15-21;3-1(4)2(5)6/h1-10,15H,11-14,16H2;(H,3,4)(H,5,6)
InChIKeyDZZPNXBITWEQTR-UHFFFAOYSA-N
XLogP2.64
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.64
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-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 22208128
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-(3-fluorophenyl)sulfonyl-4-(naphthalen-2-ylmethyl)piperazine
CID 6734618
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
CID 90481345
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-naphthalen-2-ylbenzamide
CID 43919632
1-[(2,6-dichlorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1282318
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71902996

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid (CID 2902367) is 1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The InChIKey is DZZPNXBITWEQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S.C2H2O4/c22-20-8-5-17(6-9-20)16-23-11-13-24(14-12-23)27(25,26)21-10-7-18-3-1-2-4-19(18)15-21;3-1(4)2(5)6/h1-10,15H,11-14,16H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid has a molecular weight of 474.51 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2902367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).