methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate

C21H25N5O12S4 — CID 20792586

IUPACmethyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)c1ccc(Nc2nc(C)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)n2)cc1
InChIInChI=1S/C21H25N5O12S4/c1-15-22-20(24-16-6-8-18(9-7-16)39(27,28)13-11-38-42(34,35)36-2)26-21(23-15)25-17-4-3-5-19(14-17)40(29,30)12-10-37-41(31,32)33/h3-9,14H,10-13H2,1-2H3,(H,31,32,33)(H2,22,23,24,25,26)
InChIKeyFAPOYAVBJGCGOT-UHFFFAOYSA-N
MW667.72 g/mol
LogP0.94
Rot. Bonds15

About methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate

methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate (PubChem CID 20792586) has the molecular formula C21H25N5O12S4 and a molecular weight of 667.72 g/mol. Its IUPAC name is methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate
PubChem CID20792586
Molecular FormulaC21H25N5O12S4
Molecular Weight667.72 g/mol
Exact Mass667.04
IUPAC Namemethyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)c1ccc(Nc2nc(C)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)n2)cc1
InChIInChI=1S/C21H25N5O12S4/c1-15-22-20(24-16-6-8-18(9-7-16)39(27,28)13-11-38-42(34,35)36-2)26-21(23-15)25-17-4-3-5-19(14-17)40(29,30)12-10-37-41(31,32)33/h3-9,14H,10-13H2,1-2H3,(H,31,32,33)(H2,22,23,24,25,26)
InChIKeyFAPOYAVBJGCGOT-UHFFFAOYSA-N
XLogP0.94
TPSA247.21 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.72
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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 methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate?
The IUPAC name of methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate (CID 20792586) is methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate.
What is the SMILES notation for methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate?
The canonical SMILES for methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate is COS(=O)(=O)OCCS(=O)(=O)c1ccc(Nc2nc(C)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)n2)cc1.
What is the InChIKey of methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate?
The InChIKey is FAPOYAVBJGCGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O12S4/c1-15-22-20(24-16-6-8-18(9-7-16)39(27,28)13-11-38-42(34,35)36-2)26-21(23-15)25-17-4-3-5-19(14-17)40(29,30)12-10-37-41(31,32)33/h3-9,14H,10-13H2,1-2H3,(H,31,32,33)(H2,22,23,24,25,26).
What are the key properties of methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate?
methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate has a molecular weight of 667.72 g/mol, XLogP of 0.94, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-methyl-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl sulfate is sourced from PubChem (CID 20792586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).