methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate

C14H18N6O8S2 — CID 54193697

IUPACmethyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate
SMILESCONC(=NS(=O)(=O)c1ccccc1S(=O)(=O)OC)Nc1nc(OC)nc(OC)n1
InChIInChI=1S/C14H18N6O8S2/c1-25-13-16-11(17-14(18-13)26-2)15-12(19-27-3)20-29(21,22)9-7-5-6-8-10(9)30(23,24)28-4/h5-8H,1-4H3,(H2,15,16,17,18,19,20)
InChIKeyPKGVDFMCAARIDF-UHFFFAOYSA-N
MW462.47 g/mol
LogP-0.47
Rot. Bonds8

About methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate

methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate (PubChem CID 54193697) has the molecular formula C14H18N6O8S2 and a molecular weight of 462.47 g/mol. Its IUPAC name is methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate
PubChem CID54193697
Molecular FormulaC14H18N6O8S2
Molecular Weight462.47 g/mol
Exact Mass462.06
IUPAC Namemethyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate
SMILESCONC(=NS(=O)(=O)c1ccccc1S(=O)(=O)OC)Nc1nc(OC)nc(OC)n1
InChIInChI=1S/C14H18N6O8S2/c1-25-13-16-11(17-14(18-13)26-2)15-12(19-27-3)20-29(21,22)9-7-5-6-8-10(9)30(23,24)28-4/h5-8H,1-4H3,(H2,15,16,17,18,19,20)
InChIKeyPKGVDFMCAARIDF-UHFFFAOYSA-N
XLogP-0.47
TPSA180.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate with MolForge

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Related Compounds

methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate
CID 54196366
methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate
CID 54341821
methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate
CID 13422025
methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate
CID 67905489
1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine
CID 57271323
1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 14835177
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide
CID 142784147
CID 88679981
CID 88679981
calcium;hydride;2-methoxysulfonylbenzenesulfonic acid
CID 175368387
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea
CID 13093969
N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)acetamide
CID 14076289

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate?
The IUPAC name of methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate (CID 54193697) is methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate.
What is the SMILES notation for methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate?
The canonical SMILES for methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate is CONC(=NS(=O)(=O)c1ccccc1S(=O)(=O)OC)Nc1nc(OC)nc(OC)n1.
What is the InChIKey of methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate?
The InChIKey is PKGVDFMCAARIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O8S2/c1-25-13-16-11(17-14(18-13)26-2)15-12(19-27-3)20-29(21,22)9-7-5-6-8-10(9)30(23,24)28-4/h5-8H,1-4H3,(H2,15,16,17,18,19,20).
What are the key properties of methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate?
methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate has a molecular weight of 462.47 g/mol, XLogP of -0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate is sourced from PubChem (CID 54193697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).