1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid

C16H24N2O7S — CID 644759

IUPAC1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
SMILESCCOc1ccccc1CN1CCN(S(C)(=O)=O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O3S.C2H2O4/c1-3-19-14-7-5-4-6-13(14)12-15-8-10-16(11-9-15)20(2,17)18;3-1(4)2(5)6/h4-7H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHBDDQOJYIZXBSH-UHFFFAOYSA-N
MW388.44 g/mol
LogP0.32
Rot. Bonds5

About 1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid

1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid (PubChem CID 644759) has the molecular formula C16H24N2O7S and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
PubChem CID644759
Molecular FormulaC16H24N2O7S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Name1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
SMILESCCOc1ccccc1CN1CCN(S(C)(=O)=O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O3S.C2H2O4/c1-3-19-14-7-5-4-6-13(14)12-15-8-10-16(11-9-15)20(2,17)18;3-1(4)2(5)6/h4-7H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHBDDQOJYIZXBSH-UHFFFAOYSA-N
XLogP0.32
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 50.32
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

2-(2-((4-(Benzylsulfonyl)piperazin-1-yl)methyl)-4-chlorophenoxy)acetic acid
CID 11517780
2-(2-((4-(Phenylsulfonyl)piperazin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)acetic acid
CID 11518211
1-Ethanesulfonyl-4-(2-methoxy-benzyl)-piperazine
CID 646194
1-Ethanesulfonyl-4-(2-ethoxy-benzyl)-piperazine
CID 648141
N-benzyl-3-(4-methoxyphenoxy)-N-methyl-1-propanamine oxalate
CID 2934737
N-benzyl-3-(2-fluorophenoxy)-N-methyl-1-propanamine oxalate
CID 2935264
1-[3-(2-Biphenylyloxy)propyl]-4-ethylpiperazine oxalate
CID 2961405
1-(2-Methoxybenzyl)-4-[(3-methylphenoxy)acetyl]piperazine
CID 3241688
1-Benzenesulfonyl-4-(2-methoxy-benzyl)-piperazine
CID 9549334
1-(4-Methoxy-benzyl)-4-(2-methoxy-benzyl)-piperazine
CID 24761997
Oxalic acid;1-[[4-(phenoxymethyl)phenyl]methyl]piperidine
CID 44285406
2-Methylphenyl 6-(1-piperazinyl)hexyl ether
CID 23723192

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid (CID 644759) is 1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid is CCOc1ccccc1CN1CCN(S(C)(=O)=O)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
The InChIKey is HBDDQOJYIZXBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S.C2H2O4/c1-3-19-14-7-5-4-6-13(14)12-15-8-10-16(11-9-15)20(2,17)18;3-1(4)2(5)6/h4-7H,3,8-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid has a molecular weight of 388.44 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 644759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).