N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C13H12F3N3O2S — CID 171911009

IUPACN-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cccc(-c2ccnnc2)c1
InChIInChI=1S/C13H12F3N3O2S/c1-19(9-13(14,15)16)22(20,21)12-4-2-3-10(7-12)11-5-6-17-18-8-11/h2-8H,9H2,1H3
InChIKeyUKBFQBYONLKMST-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.33
Rot. Bonds4

About N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 171911009) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID171911009
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC NameN-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cccc(-c2ccnnc2)c1
InChIInChI=1S/C13H12F3N3O2S/c1-19(9-13(14,15)16)22(20,21)12-4-2-3-10(7-12)11-5-6-17-18-8-11/h2-8H,9H2,1H3
InChIKeyUKBFQBYONLKMST-UHFFFAOYSA-N
XLogP2.33
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 171911009) is N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CN(CC(F)(F)F)S(=O)(=O)c1cccc(-c2ccnnc2)c1.
What is the InChIKey of N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is UKBFQBYONLKMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-19(9-13(14,15)16)22(20,21)12-4-2-3-10(7-12)11-5-6-17-18-8-11/h2-8H,9H2,1H3.
What are the key properties of N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 331.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-pyridazin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 171911009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).