N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide

C15H15F3N4O5S — CID 163988366

IUPACN-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide
SMILESCCN(c1c(F)cccc1C(O)c1nc(C=O)nc(OC)n1)S(=O)(=O)C(F)F
InChIInChI=1S/C15H15F3N4O5S/c1-3-22(28(25,26)14(17)18)11-8(5-4-6-9(11)16)12(24)13-19-10(7-23)20-15(21-13)27-2/h4-7,12,14,24H,3H2,1-2H3
InChIKeyTYJODJMLAAIZNJ-UHFFFAOYSA-N
MW420.37 g/mol
LogP1.29
Rot. Bonds8

About N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide

N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide (PubChem CID 163988366) has the molecular formula C15H15F3N4O5S and a molecular weight of 420.37 g/mol. Its IUPAC name is N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide
PubChem CID163988366
Molecular FormulaC15H15F3N4O5S
Molecular Weight420.37 g/mol
Exact Mass420.07
IUPAC NameN-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide
SMILESCCN(c1c(F)cccc1C(O)c1nc(C=O)nc(OC)n1)S(=O)(=O)C(F)F
InChIInChI=1S/C15H15F3N4O5S/c1-3-22(28(25,26)14(17)18)11-8(5-4-6-9(11)16)12(24)13-19-10(7-23)20-15(21-13)27-2/h4-7,12,14,24H,3H2,1-2H3
InChIKeyTYJODJMLAAIZNJ-UHFFFAOYSA-N
XLogP1.29
TPSA122.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide?
The IUPAC name of N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide (CID 163988366) is N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide is CCN(c1c(F)cccc1C(O)c1nc(C=O)nc(OC)n1)S(=O)(=O)C(F)F.
What is the InChIKey of N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide?
The InChIKey is TYJODJMLAAIZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O5S/c1-3-22(28(25,26)14(17)18)11-8(5-4-6-9(11)16)12(24)13-19-10(7-23)20-15(21-13)27-2/h4-7,12,14,24H,3H2,1-2H3.
What are the key properties of N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide?
N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide has a molecular weight of 420.37 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 163988366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).