[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid

C13H9F6N5O5S — CID 141330621

IUPAC[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid
SMILESCOc1nc(NC(=O)N(c2ccccc2C(F)(F)F)S(=O)(=O)O)nc(C(F)(F)F)n1
InChIInChI=1S/C13H9F6N5O5S/c1-29-10-21-8(13(17,18)19)20-9(22-10)23-11(25)24(30(26,27)28)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H,26,27,28)(H,20,21,22,23,25)
InChIKeyYXOLRKOWCFUPPH-UHFFFAOYSA-N
MW461.30 g/mol
LogP2.76
Rot. Bonds4

About [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid

[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid (PubChem CID 141330621) has the molecular formula C13H9F6N5O5S and a molecular weight of 461.30 g/mol. Its IUPAC name is [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid
PubChem CID141330621
Molecular FormulaC13H9F6N5O5S
Molecular Weight461.30 g/mol
Exact Mass461.02
IUPAC Name[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid
SMILESCOc1nc(NC(=O)N(c2ccccc2C(F)(F)F)S(=O)(=O)O)nc(C(F)(F)F)n1
InChIInChI=1S/C13H9F6N5O5S/c1-29-10-21-8(13(17,18)19)20-9(22-10)23-11(25)24(30(26,27)28)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H,26,27,28)(H,20,21,22,23,25)
InChIKeyYXOLRKOWCFUPPH-UHFFFAOYSA-N
XLogP2.76
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid?
The IUPAC name of [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid (CID 141330621) is [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid.
What is the SMILES notation for [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid?
The canonical SMILES for [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid is COc1nc(NC(=O)N(c2ccccc2C(F)(F)F)S(=O)(=O)O)nc(C(F)(F)F)n1.
What is the InChIKey of [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid?
The InChIKey is YXOLRKOWCFUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N5O5S/c1-29-10-21-8(13(17,18)19)20-9(22-10)23-11(25)24(30(26,27)28)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H,26,27,28)(H,20,21,22,23,25).
What are the key properties of [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid?
[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid has a molecular weight of 461.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl-[2-(trifluoromethyl)phenyl]sulfamic acid is sourced from PubChem (CID 141330621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).