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

C18H23FN4O3S — CID 137404031

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)nn1
InChIInChI=1S/C18H23FN4O3S/c1-10(2)14-8-13(19)9-15(11(3)4)17(14)20-18(24)23-27(25,26)16-7-6-12(5)21-22-16/h6-11H,1-5H3,(H2,20,23,24)
InChIKeyUVNVSSJOATWGHD-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.68
Rot. Bonds5

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

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea (PubChem CID 137404031) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea
PubChem CID137404031
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)nn1
InChIInChI=1S/C18H23FN4O3S/c1-10(2)14-8-13(19)9-15(11(3)4)17(14)20-18(24)23-27(25,26)16-7-6-12(5)21-22-16/h6-11H,1-5H3,(H2,20,23,24)
InChIKeyUVNVSSJOATWGHD-UHFFFAOYSA-N
XLogP3.68
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.68
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-methylpyridazin-3-yl)sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea (CID 137404031) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)nn1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea?
The InChIKey is UVNVSSJOATWGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c1-10(2)14-8-13(19)9-15(11(3)4)17(14)20-18(24)23-27(25,26)16-7-6-12(5)21-22-16/h6-11H,1-5H3,(H2,20,23,24).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methylpyridazin-3-yl)sulfonylurea has a molecular weight of 394.47 g/mol, XLogP of 3.68, 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-methylpyridazin-3-yl)sulfonylurea is sourced from PubChem (CID 137404031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).