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

C21H24N2O6S — CID 126477281

IUPAC1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C19H22N2O2S.C2H2O4/c22-24(23,19-8-2-1-3-9-19)21-12-10-20(11-13-21)18-14-16-6-4-5-7-17(16)15-18;3-1(4)2(5)6/h1-9,18H,10-15H2;(H,3,4)(H,5,6)
InChIKeyPIOXRWDSONTQLU-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.32
Rot. Bonds3

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

1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid (PubChem CID 126477281) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
PubChem CID126477281
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C19H22N2O2S.C2H2O4/c22-24(23,19-8-2-1-3-9-19)21-12-10-20(11-13-21)18-14-16-6-4-5-7-17(16)15-18;3-1(4)2(5)6/h1-9,18H,10-15H2;(H,3,4)(H,5,6)
InChIKeyPIOXRWDSONTQLU-UHFFFAOYSA-N
XLogP1.32
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.32
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-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
CID 52998147
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine
CID 1151771
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9087045
1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
CID 17385043
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid
CID 52998087
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925822
(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 97016337
1-(4-fluorophenyl)sulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483648
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 119678305

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid (CID 126477281) is 1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(C2Cc3ccccc3C2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid?
The InChIKey is PIOXRWDSONTQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S.C2H2O4/c22-24(23,19-8-2-1-3-9-19)21-12-10-20(11-13-21)18-14-16-6-4-5-7-17(16)15-18;3-1(4)2(5)6/h1-9,18H,10-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid?
1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid has a molecular weight of 432.50 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid is sourced from PubChem (CID 126477281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).