2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid

C22H28N2O10S — CID 17366051

IUPAC2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O6S.C2H2O4/c1-26-16-4-6-17(7-5-16)29(24,25)22-10-8-21(9-11-22)14-15-12-18(27-2)20(23)19(13-15)28-3;3-1(4)2(5)6/h4-7,12-13,23H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyHTXJQJYRNWSBMP-UHFFFAOYSA-N
MW512.54 g/mol
LogP1.08
Rot. Bonds7

About 2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid

2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid (PubChem CID 17366051) has the molecular formula C22H28N2O10S and a molecular weight of 512.54 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid
PubChem CID17366051
Molecular FormulaC22H28N2O10S
Molecular Weight512.54 g/mol
Exact Mass512.15
IUPAC Name2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O6S.C2H2O4/c1-26-16-4-6-17(7-5-16)29(24,25)22-10-8-21(9-11-22)14-15-12-18(27-2)20(23)19(13-15)28-3;3-1(4)2(5)6/h4-7,12-13,23H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyHTXJQJYRNWSBMP-UHFFFAOYSA-N
XLogP1.08
TPSA163.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid?
The IUPAC name of 2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid (CID 17366051) is 2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid.
What is the SMILES notation for 2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid?
The canonical SMILES for 2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid is COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid?
The InChIKey is HTXJQJYRNWSBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S.C2H2O4/c1-26-16-4-6-17(7-5-16)29(24,25)22-10-8-21(9-11-22)14-15-12-18(27-2)20(23)19(13-15)28-3;3-1(4)2(5)6/h4-7,12-13,23H,8-11,14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid?
2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid has a molecular weight of 512.54 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]phenol;oxalic acid is sourced from PubChem (CID 17366051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).