1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea

C18H20F4N4O3S — CID 137404282

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(F)(F)F)cnn1
InChIInChI=1S/C18H20F4N4O3S/c1-9(2)13-6-12(19)7-14(10(3)4)16(13)24-17(27)26-30(28,29)15-5-11(8-23-25-15)18(20,21)22/h5-10H,1-4H3,(H2,24,26,27)
InChIKeyKJHKHFSNQHPSAZ-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.39
Rot. Bonds5

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea (PubChem CID 137404282) has the molecular formula C18H20F4N4O3S and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea
PubChem CID137404282
Molecular FormulaC18H20F4N4O3S
Molecular Weight448.44 g/mol
Exact Mass448.12
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(F)(F)F)cnn1
InChIInChI=1S/C18H20F4N4O3S/c1-9(2)13-6-12(19)7-14(10(3)4)16(13)24-17(27)26-30(28,29)15-5-11(8-23-25-15)18(20,21)22/h5-10H,1-4H3,(H2,24,26,27)
InChIKeyKJHKHFSNQHPSAZ-UHFFFAOYSA-N
XLogP4.39
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea (CID 137404282) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(F)(F)F)cnn1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea?
The InChIKey is KJHKHFSNQHPSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O3S/c1-9(2)13-6-12(19)7-14(10(3)4)16(13)24-17(27)26-30(28,29)15-5-11(8-23-25-15)18(20,21)22/h5-10H,1-4H3,(H2,24,26,27).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea has a molecular weight of 448.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(trifluoromethyl)pyridazin-3-yl]sulfonylurea is sourced from PubChem (CID 137404282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).