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

C18H21F3N4O3S — CID 137404032

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C18H21F3N4O3S/c1-10(2)12-6-5-7-13(11(3)4)16(12)22-17(26)25-29(27,28)15-9-8-14(23-24-15)18(19,20)21/h5-11H,1-4H3,(H2,22,25,26)
InChIKeyWQLPIKJUPJYABO-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.25
Rot. Bonds5

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

1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea (PubChem CID 137404032) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea
PubChem CID137404032
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C18H21F3N4O3S/c1-10(2)12-6-5-7-13(11(3)4)16(12)22-17(26)25-29(27,28)15-9-8-14(23-24-15)18(19,20)21/h5-11H,1-4H3,(H2,22,25,26)
InChIKeyWQLPIKJUPJYABO-UHFFFAOYSA-N
XLogP4.25
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea (CID 137404032) is 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)nn1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea?
The InChIKey is WQLPIKJUPJYABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-10(2)12-6-5-7-13(11(3)4)16(12)22-17(26)25-29(27,28)15-9-8-14(23-24-15)18(19,20)21/h5-11H,1-4H3,(H2,22,25,26).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea has a molecular weight of 430.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]sulfonylurea is sourced from PubChem (CID 137404032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).