1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid

C22H28N2O6S — CID 2900486

IUPAC1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O2S.C2H2O4/c1-2-18-8-10-19(11-9-18)16-21-12-14-22(15-13-21)25(23,24)17-20-6-4-3-5-7-20;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyQRGDHUNYWCOOOJ-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.05
Rot. Bonds6

About 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid

1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid (PubChem CID 2900486) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
PubChem CID2900486
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O2S.C2H2O4/c1-2-18-8-10-19(11-9-18)16-21-12-14-22(15-13-21)25(23,24)17-20-6-4-3-5-7-20;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyQRGDHUNYWCOOOJ-UHFFFAOYSA-N
XLogP2.05
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.05
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-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 2901979
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
CID 38817450
1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22208119
1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione
CID 27757239
1-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 90483325
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
CID 71699058
1-[(4-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902415
1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine
CID 75504319
(4-benzylpiperazin-1-yl)-[4-(morpholin-4-ylsulfonylmethyl)phenyl]methanone
CID 28631992
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid (CID 2900486) is 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid is CCc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is QRGDHUNYWCOOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.C2H2O4/c1-2-18-8-10-19(11-9-18)16-21-12-14-22(15-13-21)25(23,24)17-20-6-4-3-5-7-20;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid?
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 448.54 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2900486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).