2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide

C12H10F3N3O3S — CID 118342792

IUPAC2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide
SMILESCOCN(c1cccnn1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H10F3N3O3S/c1-21-7-18(12-3-2-4-16-17-12)22(19,20)11-6-9(14)8(13)5-10(11)15/h2-6H,7H2,1H3
InChIKeyCXTCBXSNCRAXAH-UHFFFAOYSA-N
MW333.29 g/mol
LogP1.69
Rot. Bonds5

About 2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide

2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide (PubChem CID 118342792) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide
PubChem CID118342792
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC Name2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide
SMILESCOCN(c1cccnn1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H10F3N3O3S/c1-21-7-18(12-3-2-4-16-17-12)22(19,20)11-6-9(14)8(13)5-10(11)15/h2-6H,7H2,1H3
InChIKeyCXTCBXSNCRAXAH-UHFFFAOYSA-N
XLogP1.69
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The IUPAC name of 2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide (CID 118342792) is 2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide.
What is the SMILES notation for 2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The canonical SMILES for 2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide is COCN(c1cccnn1)S(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of 2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The InChIKey is CXTCBXSNCRAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S/c1-21-7-18(12-3-2-4-16-17-12)22(19,20)11-6-9(14)8(13)5-10(11)15/h2-6H,7H2,1H3.
What are the key properties of 2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide?
2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide has a molecular weight of 333.29 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide is sourced from PubChem (CID 118342792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).