1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid

C21H22N2O6S2 — CID 90481345

IUPAC1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C19H20N2O2S2.C2H2O4/c22-25(23,19-8-7-16-4-1-2-5-17(16)14-19)21-11-9-20(10-12-21)15-18-6-3-13-24-18;3-1(4)2(5)6/h1-8,13-14H,9-12,15H2;(H,3,4)(H,5,6)
InChIKeyAHQHXHRTKFIAEF-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.56
Rot. Bonds4

About 1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid

1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid (PubChem CID 90481345) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
PubChem CID90481345
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Name1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C19H20N2O2S2.C2H2O4/c22-25(23,19-8-7-16-4-1-2-5-17(16)14-19)21-11-9-20(10-12-21)15-18-6-3-13-24-18;3-1(4)2(5)6/h1-8,13-14H,9-12,15H2;(H,3,4)(H,5,6)
InChIKeyAHQHXHRTKFIAEF-UHFFFAOYSA-N
XLogP2.56
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.56
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

1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 17461875
1-(3,4-difluorophenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazine
CID 17446186
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30172844
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole
CID 30463865
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
1-(thiophen-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 17422638
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
CID 163326596
1-[(2,6-dichlorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1282318
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 42994897

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid (CID 90481345) is 1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid?
The InChIKey is AHQHXHRTKFIAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2.C2H2O4/c22-25(23,19-8-7-16-4-1-2-5-17(16)14-19)21-11-9-20(10-12-21)15-18-6-3-13-24-18;3-1(4)2(5)6/h1-8,13-14H,9-12,15H2;(H,3,4)(H,5,6).
What are the key properties of 1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid?
1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid has a molecular weight of 462.55 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 90481345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).