1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

C18H28N2O9S — CID 2902257

IUPAC1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2cc(OC)c(OC)cc2OC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H26N2O5S.C2H2O4/c1-5-24(19,20)18-8-6-17(7-9-18)12-13-10-15(22-3)16(23-4)11-14(13)21-2;3-1(4)2(5)6/h10-11H,5-9,12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeySURGDLWZVGIABV-UHFFFAOYSA-N
MW448.49 g/mol
LogP0.34
Rot. Bonds7

About 1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 2902257) has the molecular formula C18H28N2O9S and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID2902257
Molecular FormulaC18H28N2O9S
Molecular Weight448.49 g/mol
Exact Mass448.15
IUPAC Name1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2cc(OC)c(OC)cc2OC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H26N2O5S.C2H2O4/c1-5-24(19,20)18-8-6-17(7-9-18)12-13-10-15(22-3)16(23-4)11-14(13)21-2;3-1(4)2(5)6/h10-11H,5-9,12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeySURGDLWZVGIABV-UHFFFAOYSA-N
XLogP0.34
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 90486139
oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 90481320
oxalic acid;1-(3-phenylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 90483761
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
1-butan-2-yl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 3150606
1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 997983
oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366212
2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 17366102
1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366145
1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 2901979
1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110804747

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 2902257) is 1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is CCS(=O)(=O)N1CCN(Cc2cc(OC)c(OC)cc2OC)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is SURGDLWZVGIABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5S.C2H2O4/c1-5-24(19,20)18-8-6-17(7-9-18)12-13-10-15(22-3)16(23-4)11-14(13)21-2;3-1(4)2(5)6/h10-11H,5-9,12H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 448.49 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2902257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).