1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid

C17H20N2O8S2 — CID 126477286

IUPAC1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H18N2O4S2.C2H2O4/c1-22(18,19)16-8-10-17(11-9-16)23(20,21)15-7-6-13-4-2-3-5-14(13)12-15;3-1(4)2(5)6/h2-7,12H,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyPDKIBJQVQGSYLI-UHFFFAOYSA-N
MW444.49 g/mol
LogP0.26
Rot. Bonds3

About 1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid

1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid (PubChem CID 126477286) has the molecular formula C17H20N2O8S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
PubChem CID126477286
Molecular FormulaC17H20N2O8S2
Molecular Weight444.49 g/mol
Exact Mass444.07
IUPAC Name1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H18N2O4S2.C2H2O4/c1-22(18,19)16-8-10-17(11-9-16)23(20,21)15-7-6-13-4-2-3-5-14(13)12-15;3-1(4)2(5)6/h2-7,12H,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyPDKIBJQVQGSYLI-UHFFFAOYSA-N
XLogP0.26
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
CID 163326596
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
4-cyclopropylidene-1-naphthalen-2-ylsulfonylpiperidine
CID 121187246
1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid
CID 52998087
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
CID 90481345
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
(1-methylsulfonylpiperidin-2-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 24585778
1-(2-methylprop-2-enyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 8692259
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8896201

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid (CID 126477286) is 1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid is CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The InChIKey is PDKIBJQVQGSYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2.C2H2O4/c1-22(18,19)16-8-10-17(11-9-16)23(20,21)15-7-6-13-4-2-3-5-14(13)12-15;3-1(4)2(5)6/h2-7,12H,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid has a molecular weight of 444.49 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 126477286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).