1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

C17H26N2O9S — CID 17366145

IUPAC1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(S(C)(=O)=O)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O5S.C2H2O4/c1-20-13-9-12(10-14(21-2)15(13)22-3)11-16-5-7-17(8-6-16)23(4,18)19;3-1(4)2(5)6/h9-10H,5-8,11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyFNUMAHWQRHXTJM-UHFFFAOYSA-N
MW434.47 g/mol
LogP-0.05
Rot. Bonds6

About 1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17366145) has the molecular formula C17H26N2O9S and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17366145
Molecular FormulaC17H26N2O9S
Molecular Weight434.47 g/mol
Exact Mass434.14
IUPAC Name1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(S(C)(=O)=O)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O5S.C2H2O4/c1-20-13-9-12(10-14(21-2)15(13)22-3)11-16-5-7-17(8-6-16)23(4,18)19;3-1(4)2(5)6/h9-10H,5-8,11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyFNUMAHWQRHXTJM-UHFFFAOYSA-N
XLogP-0.05
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 5-0.05
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

2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 17366102
oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 90481320
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476486
1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131702
1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 998107
N-[4-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1150482
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 2903448
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 17366145) is 1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cc(CN2CCN(S(C)(=O)=O)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is FNUMAHWQRHXTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S.C2H2O4/c1-20-13-9-12(10-14(21-2)15(13)22-3)11-16-5-7-17(8-6-16)23(4,18)19;3-1(4)2(5)6/h9-10H,5-8,11H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 434.47 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).