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

C17H20F2N4O3S — CID 137404023

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc(F)nn1
InChIInChI=1S/C17H20F2N4O3S/c1-9(2)12-7-11(18)8-13(10(3)4)16(12)20-17(24)23-27(25,26)15-6-5-14(19)21-22-15/h5-10H,1-4H3,(H2,20,23,24)
InChIKeyCORYXKUZMRMBOI-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.51
Rot. Bonds5

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

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea (PubChem CID 137404023) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea
PubChem CID137404023
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc(F)nn1
InChIInChI=1S/C17H20F2N4O3S/c1-9(2)12-7-11(18)8-13(10(3)4)16(12)20-17(24)23-27(25,26)15-6-5-14(19)21-22-15/h5-10H,1-4H3,(H2,20,23,24)
InChIKeyCORYXKUZMRMBOI-UHFFFAOYSA-N
XLogP3.51
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.51
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-(6-fluoropyridazin-3-yl)sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea (CID 137404023) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc(F)nn1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea?
The InChIKey is CORYXKUZMRMBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-9(2)12-7-11(18)8-13(10(3)4)16(12)20-17(24)23-27(25,26)15-6-5-14(19)21-22-15/h5-10H,1-4H3,(H2,20,23,24).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-fluoropyridazin-3-yl)sulfonylurea has a molecular weight of 398.44 g/mol, XLogP of 3.51, 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-(6-fluoropyridazin-3-yl)sulfonylurea is sourced from PubChem (CID 137404023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).