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

C17H26N2O7S — CID 648141

IUPAC1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCOc1ccccc1CN1CCN(S(=O)(=O)CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O3S.C2H2O4/c1-3-20-15-8-6-5-7-14(15)13-16-9-11-17(12-10-16)21(18,19)4-2;3-1(4)2(5)6/h5-8H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRCKUETKEISSRPL-UHFFFAOYSA-N
MW402.47 g/mol
LogP0.71
Rot. Bonds6

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

1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid (PubChem CID 648141) has the molecular formula C17H26N2O7S and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
PubChem CID648141
Molecular FormulaC17H26N2O7S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Name1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCOc1ccccc1CN1CCN(S(=O)(=O)CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O3S.C2H2O4/c1-3-20-15-8-6-5-7-14(15)13-16-9-11-17(12-10-16)21(18,19)4-2;3-1(4)2(5)6/h5-8H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRCKUETKEISSRPL-UHFFFAOYSA-N
XLogP0.71
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid (CID 648141) is 1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid is CCOc1ccccc1CN1CCN(S(=O)(=O)CC)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
The InChIKey is RCKUETKEISSRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S.C2H2O4/c1-3-20-15-8-6-5-7-14(15)13-16-9-11-17(12-10-16)21(18,19)4-2;3-1(4)2(5)6/h5-8H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
1-[(2-ethoxyphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid has a molecular weight of 402.47 g/mol, XLogP of 0.71, 6 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-ethylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 648141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).