3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C14H21N7O5S2 — CID 90367646

IUPAC3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCOCNCNOSc1nc(Nc2cccc(S(=O)(=O)O)c2)nc(N(C)C)n1
InChIInChI=1S/C14H21N7O5S2/c1-21(2)13-18-12(17-10-5-4-6-11(7-10)28(22,23)24)19-14(20-13)27-26-16-8-15-9-25-3/h4-7,15-16H,8-9H2,1-3H3,(H,22,23,24)(H,17,18,19,20)
InChIKeyGIXZOHKNVPCEEU-UHFFFAOYSA-N
MW431.50 g/mol
LogP0.61
Rot. Bonds11

About 3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 90367646) has the molecular formula C14H21N7O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID90367646
Molecular FormulaC14H21N7O5S2
Molecular Weight431.50 g/mol
Exact Mass431.10
IUPAC Name3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCOCNCNOSc1nc(Nc2cccc(S(=O)(=O)O)c2)nc(N(C)C)n1
InChIInChI=1S/C14H21N7O5S2/c1-21(2)13-18-12(17-10-5-4-6-11(7-10)28(22,23)24)19-14(20-13)27-26-16-8-15-9-25-3/h4-7,15-16H,8-9H2,1-3H3,(H,22,23,24)(H,17,18,19,20)
InChIKeyGIXZOHKNVPCEEU-UHFFFAOYSA-N
XLogP0.61
TPSA150.83 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 90367646) is 3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is COCNCNOSc1nc(Nc2cccc(S(=O)(=O)O)c2)nc(N(C)C)n1.
What is the InChIKey of 3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is GIXZOHKNVPCEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O5S2/c1-21(2)13-18-12(17-10-5-4-6-11(7-10)28(22,23)24)19-14(20-13)27-26-16-8-15-9-25-3/h4-7,15-16H,8-9H2,1-3H3,(H,22,23,24)(H,17,18,19,20).
What are the key properties of 3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 431.50 g/mol, XLogP of 0.61, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 90367646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).