1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea

C14H17N5O8S2 — CID 13093969

IUPAC1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea
SMILESCOc1nc(OC)nc(N(OC)C(=O)NS(=O)(=O)c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C14H17N5O8S2/c1-25-12-15-11(16-13(17-12)26-2)19(27-3)14(20)18-29(23,24)10-8-6-5-7-9(10)28(4,21)22/h5-8H,1-4H3,(H,18,20)
InChIKeyABIZNKPTGVUHGM-UHFFFAOYSA-N
MW447.45 g/mol
LogP-0.24
Rot. Bonds7

About 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea

1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea (PubChem CID 13093969) has the molecular formula C14H17N5O8S2 and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea
PubChem CID13093969
Molecular FormulaC14H17N5O8S2
Molecular Weight447.45 g/mol
Exact Mass447.05
IUPAC Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea
SMILESCOc1nc(OC)nc(N(OC)C(=O)NS(=O)(=O)c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C14H17N5O8S2/c1-25-12-15-11(16-13(17-12)26-2)19(27-3)14(20)18-29(23,24)10-8-6-5-7-9(10)28(4,21)22/h5-8H,1-4H3,(H,18,20)
InChIKeyABIZNKPTGVUHGM-UHFFFAOYSA-N
XLogP-0.24
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea (CID 13093969) is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea is COc1nc(OC)nc(N(OC)C(=O)NS(=O)(=O)c2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea?
The InChIKey is ABIZNKPTGVUHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O8S2/c1-25-12-15-11(16-13(17-12)26-2)19(27-3)14(20)18-29(23,24)10-8-6-5-7-9(10)28(4,21)22/h5-8H,1-4H3,(H,18,20).
What are the key properties of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea?
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea has a molecular weight of 447.45 g/mol, XLogP of -0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxy-3-(2-methylsulfonylphenyl)sulfonylurea is sourced from PubChem (CID 13093969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).