N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C16H16F3N3O4S — CID 122278241

IUPACN-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=c1ccc(C2CC2)nn1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O4S/c17-16(18,19)26-12-3-5-13(6-4-12)27(24,25)20-9-10-22-15(23)8-7-14(21-22)11-1-2-11/h3-8,11,20H,1-2,9-10H2
InChIKeyXSVWLWYMNACQLD-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.00
Rot. Bonds7

About N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122278241) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID122278241
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC NameN-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=c1ccc(C2CC2)nn1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O4S/c17-16(18,19)26-12-3-5-13(6-4-12)27(24,25)20-9-10-22-15(23)8-7-14(21-22)11-1-2-11/h3-8,11,20H,1-2,9-10H2
InChIKeyXSVWLWYMNACQLD-UHFFFAOYSA-N
XLogP2.00
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121139439
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-phenylbenzenesulfonamide
CID 122278224
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3,5-difluorobenzenesulfonamide
CID 122278279
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121139744
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 122278206
N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122280926
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]ethanesulfonamide
CID 122278193
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122278289
2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 122278260
N-[2-(5-methyl-3-pyridin-3-ylpyrazol-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121020081
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 122278208
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-2-(trifluoromethoxy)benzamide
CID 122278049

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 122278241) is N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is O=c1ccc(C2CC2)nn1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XSVWLWYMNACQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c17-16(18,19)26-12-3-5-13(6-4-12)27(24,25)20-9-10-22-15(23)8-7-14(21-22)11-1-2-11/h3-8,11,20H,1-2,9-10H2.
What are the key properties of N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 403.38 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122278241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).