4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C18H13F4N3O3S — CID 41247179

IUPAC4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)cc2)ccc1=O
InChIInChI=1S/C18H13F4N3O3S/c1-25-17(26)9-8-16(23-25)11-2-4-12(5-3-11)24-29(27,28)13-6-7-15(19)14(10-13)18(20,21)22/h2-10,24H,1H3
InChIKeyJEIWMTCNMWFBSD-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.41
Rot. Bonds4

About 4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 41247179) has the molecular formula C18H13F4N3O3S and a molecular weight of 427.38 g/mol. Its IUPAC name is 4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID41247179
Molecular FormulaC18H13F4N3O3S
Molecular Weight427.38 g/mol
Exact Mass427.06
IUPAC Name4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)cc2)ccc1=O
InChIInChI=1S/C18H13F4N3O3S/c1-25-17(26)9-8-16(23-25)11-2-4-12(5-3-11)24-29(27,28)13-6-7-15(19)14(10-13)18(20,21)22/h2-10,24H,1H3
InChIKeyJEIWMTCNMWFBSD-UHFFFAOYSA-N
XLogP3.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 41247179) is 4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is Cn1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)cc2)ccc1=O.
What is the InChIKey of 4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JEIWMTCNMWFBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O3S/c1-25-17(26)9-8-16(23-25)11-2-4-12(5-3-11)24-29(27,28)13-6-7-15(19)14(10-13)18(20,21)22/h2-10,24H,1H3.
What are the key properties of 4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 427.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 41247179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).