1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid

C17H24N2O6S — CID 2902318

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O2S.C2H2O4/c1-2-20(18,19)17-9-7-16(8-10-17)15-11-13-5-3-4-6-14(13)12-15;3-1(4)2(5)6/h3-6,15H,2,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyOPDNKSHLJGAEDZ-UHFFFAOYSA-N
MW384.45 g/mol
LogP0.28
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid

1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid (PubChem CID 2902318) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid
PubChem CID2902318
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O2S.C2H2O4/c1-2-20(18,19)17-9-7-16(8-10-17)15-11-13-5-3-4-6-14(13)12-15;3-1(4)2(5)6/h3-6,15H,2,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyOPDNKSHLJGAEDZ-UHFFFAOYSA-N
XLogP0.28
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.28
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

1-(Propane-1-sulfonyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 653633
1-Indan-2-yl-4-(propane-1-sulfonyl)-piperazine
CID 2900997
1-(3-Phenyl-propyl)-4-(propane-1-sulfonyl)-piperazine
CID 647298
1-Indan-2-yl-4-methanesulfonyl-piperazine
CID 9549442
1-(2,3-dihydro-1H-inden-2-yl)-4-(propylsulfonyl)piperazine
CID 740717
1-Ethanesulfonyl-4-(4-phenyl-cyclohexyl)-piperazine
CID 655358
1-(2,3-dihydro-1H-inden-2-yl)-4-(ethylsulfonyl)piperazine
CID 777508
1-[(4-Ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 126477253
1-[(4-Ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2901853
1-Benzyl-4-ethylsulfonylpiperazine;oxalic acid
CID 2902921
1-Benzyl-4-propylsulfonylpiperazine;oxalic acid
CID 90483928
1-Ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901175

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid (CID 2902318) is 1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid is CCS(=O)(=O)N1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid?
The InChIKey is OPDNKSHLJGAEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2H2O4/c1-2-20(18,19)17-9-7-16(8-10-17)15-11-13-5-3-4-6-14(13)12-15;3-1(4)2(5)6/h3-6,15H,2,7-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid?
1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid has a molecular weight of 384.45 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-4-ethylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2902318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).