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

C19H30N2O9S — CID 90481320

IUPACoxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H28N2O5S.C2H2O4/c1-5-10-25(20,21)19-8-6-18(7-9-19)13-14-11-15(22-2)17(24-4)16(12-14)23-3;3-1(4)2(5)6/h11-12H,5-10,13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyWBCYWMRUNQIDDP-UHFFFAOYSA-N
MW462.52 g/mol
LogP0.73
Rot. Bonds8

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

oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine (PubChem CID 90481320) has the molecular formula C19H30N2O9S and a molecular weight of 462.52 g/mol. Its IUPAC name is oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Nameoxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
PubChem CID90481320
Molecular FormulaC19H30N2O9S
Molecular Weight462.52 g/mol
Exact Mass462.17
IUPAC Nameoxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H28N2O5S.C2H2O4/c1-5-10-25(20,21)19-8-6-18(7-9-19)13-14-11-15(22-2)17(24-4)16(12-14)23-3;3-1(4)2(5)6/h11-12H,5-10,13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyWBCYWMRUNQIDDP-UHFFFAOYSA-N
XLogP0.73
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine (CID 90481320) is oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine is CCCS(=O)(=O)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The InChIKey is WBCYWMRUNQIDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S.C2H2O4/c1-5-10-25(20,21)19-8-6-18(7-9-19)13-14-11-15(22-2)17(24-4)16(12-14)23-3;3-1(4)2(5)6/h11-12H,5-10,13H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine has a molecular weight of 462.52 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 90481320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).