[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid

C23H21FN2O7S — CID 171154796

IUPAC[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19FN2O3S.C2H2O4/c22-17-8-10-18(11-9-17)28(26,27)24-14-12-23(13-15-24)21(25)20-7-3-5-16-4-1-2-6-19(16)20;3-1(4)2(5)6/h1-11H,12-15H2;(H,3,4)(H,5,6)
InChIKeyZUMLAIDFGKNSEQ-UHFFFAOYSA-N
MW488.49 g/mol
LogP2.28
Rot. Bonds3

About [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid (PubChem CID 171154796) has the molecular formula C23H21FN2O7S and a molecular weight of 488.49 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
PubChem CID171154796
Molecular FormulaC23H21FN2O7S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19FN2O3S.C2H2O4/c22-17-8-10-18(11-9-17)28(26,27)24-14-12-23(13-15-24)21(25)20-7-3-5-16-4-1-2-6-19(16)20;3-1(4)2(5)6/h1-11H,12-15H2;(H,3,4)(H,5,6)
InChIKeyZUMLAIDFGKNSEQ-UHFFFAOYSA-N
XLogP2.28
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.28
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

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 1072073
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
naphthalen-1-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778582
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
naphthalen-1-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26204474
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 24616169
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477348
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 126477329
[4-(2-adamantyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
CID 2927253

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid (CID 171154796) is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The canonical SMILES for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The InChIKey is ZUMLAIDFGKNSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S.C2H2O4/c22-17-8-10-18(11-9-17)28(26,27)24-14-12-23(13-15-24)21(25)20-7-3-5-16-4-1-2-6-19(16)20;3-1(4)2(5)6/h1-11H,12-15H2;(H,3,4)(H,5,6).
What are the key properties of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid has a molecular weight of 488.49 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid is sourced from PubChem (CID 171154796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).