1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid

C21H26N2O7S — CID 17365974

IUPAC1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCCOc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O3S.C2H2O4/c1-2-24-18-10-8-17(9-11-18)16-20-12-14-21(15-13-20)25(22,23)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11H,2,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyHRZWKHVHDHMXSZ-UHFFFAOYSA-N
MW450.51 g/mol
LogP1.75
Rot. Bonds6

About 1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid

1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17365974) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17365974
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCCOc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O3S.C2H2O4/c1-2-24-18-10-8-17(9-11-18)16-20-12-14-21(15-13-20)25(22,23)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11H,2,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyHRZWKHVHDHMXSZ-UHFFFAOYSA-N
XLogP1.75
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.75
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-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 26915695
1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 8746856
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
1-[(4-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 2881274
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-(4-ethoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 17338187
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid (CID 17365974) is 1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid is CCOc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is HRZWKHVHDHMXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.C2H2O4/c1-2-24-18-10-8-17(9-11-18)16-20-12-14-21(15-13-20)25(22,23)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11H,2,12-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid?
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 450.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17365974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).