2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C19H28N8O10S4 — CID 118052310

IUPAC2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCS(=O)(=O)N1CCN(c2nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)nc(N3CCN(S(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C19H28N8O10S4/c1-38(28,29)26-9-5-24(6-10-26)18-21-17(22-19(23-18)25-7-11-27(12-8-25)39(2,30)31)20-15-13-14(40(32,33)34)3-4-16(15)41(35,36)37/h3-4,13H,5-12H2,1-2H3,(H,32,33,34)(H,35,36,37)(H,20,21,22,23)
InChIKeyREGYJGZYRQHZCR-UHFFFAOYSA-N
MW656.75 g/mol
LogP-1.73
Rot. Bonds8

About 2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 118052310) has the molecular formula C19H28N8O10S4 and a molecular weight of 656.75 g/mol. Its IUPAC name is 2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID118052310
Molecular FormulaC19H28N8O10S4
Molecular Weight656.75 g/mol
Exact Mass656.08
IUPAC Name2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCS(=O)(=O)N1CCN(c2nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)nc(N3CCN(S(C)(=O)=O)CC3)n2)CC1
InChIInChI=1S/C19H28N8O10S4/c1-38(28,29)26-9-5-24(6-10-26)18-21-17(22-19(23-18)25-7-11-27(12-8-25)39(2,30)31)20-15-13-14(40(32,33)34)3-4-16(15)41(35,36)37/h3-4,13H,5-12H2,1-2H3,(H,32,33,34)(H,35,36,37)(H,20,21,22,23)
InChIKeyREGYJGZYRQHZCR-UHFFFAOYSA-N
XLogP-1.73
TPSA240.68 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 118052310) is 2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CS(=O)(=O)N1CCN(c2nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)nc(N3CCN(S(C)(=O)=O)CC3)n2)CC1.
What is the InChIKey of 2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is REGYJGZYRQHZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O10S4/c1-38(28,29)26-9-5-24(6-10-26)18-21-17(22-19(23-18)25-7-11-27(12-8-25)39(2,30)31)20-15-13-14(40(32,33)34)3-4-16(15)41(35,36)37/h3-4,13H,5-12H2,1-2H3,(H,32,33,34)(H,35,36,37)(H,20,21,22,23).
What are the key properties of 2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 656.75 g/mol, XLogP of -1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 118052310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).