1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid

C19H20ClFN2O6S — CID 126477381

IUPAC1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H18ClFN2O2S.C2H2O4/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)24(22,23)16-7-5-15(19)6-8-16;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyFMCGCVGUDRAEPB-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.14
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid

1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid (PubChem CID 126477381) has the molecular formula C19H20ClFN2O6S and a molecular weight of 458.90 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
PubChem CID126477381
Molecular FormulaC19H20ClFN2O6S
Molecular Weight458.90 g/mol
Exact Mass458.07
IUPAC Name1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H18ClFN2O2S.C2H2O4/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)24(22,23)16-7-5-15(19)6-8-16;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyFMCGCVGUDRAEPB-UHFFFAOYSA-N
XLogP2.14
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.14
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-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22204929
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
1-(4-chloro-3-methylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 113074122
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid (CID 126477381) is 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is FMCGCVGUDRAEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2S.C2H2O4/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)24(22,23)16-7-5-15(19)6-8-16;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 458.90 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 126477381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).