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

C22H26N2O6S — CID 52998147

IUPAC1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(Cc1ccccc1)N1CCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C20H24N2O2S.C2H2O4/c23-25(24,16-17-6-2-1-3-7-17)22-12-10-21(11-13-22)20-14-18-8-4-5-9-19(18)15-20;3-1(4)2(5)6/h1-9,20H,10-16H2;(H,3,4)(H,5,6)
InChIKeyAYQXIIOFCZEFSH-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.46
Rot. Bonds4

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

1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid (PubChem CID 52998147) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
PubChem CID52998147
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(Cc1ccccc1)N1CCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C20H24N2O2S.C2H2O4/c23-25(24,16-17-6-2-1-3-7-17)22-12-10-21(11-13-22)20-14-18-8-4-5-9-19(18)15-20;3-1(4)2(5)6/h1-9,20H,10-16H2;(H,3,4)(H,5,6)
InChIKeyAYQXIIOFCZEFSH-UHFFFAOYSA-N
XLogP1.46
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.46
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
CID 1151771
1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
CID 126477281
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
(4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone
CID 97160690
(4R)-4-(4-benzylsulfonylpiperazine-1-carbonyl)-1-cyclopentylpyrrolidin-2-one
CID 9209266
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
4-[(3R)-1-benzylsulfonylpiperidin-3-yl]morpholine
CID 25384275

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid?
The IUPAC name of 1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid (CID 52998147) is 1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid.
What is the SMILES notation for 1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid?
The canonical SMILES for 1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(Cc1ccccc1)N1CCN(C2Cc3ccccc3C2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid?
The InChIKey is AYQXIIOFCZEFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S.C2H2O4/c23-25(24,16-17-6-2-1-3-7-17)22-12-10-21(11-13-22)20-14-18-8-4-5-9-19(18)15-20;3-1(4)2(5)6/h1-9,20H,10-16H2;(H,3,4)(H,5,6).
What are the key properties of 1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid?
1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid has a molecular weight of 446.53 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid is sourced from PubChem (CID 52998147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).