1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea

C22H32FN5O4S — CID 157149094

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea (PubChem CID 157149094) has the molecular formula C22H32FN5O4S and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea.

Molecular Properties

• Compound Name: 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea
• PubChem CID: 157149094
• Molecular Formula: C22H32FN5O4S
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.22
• IUPAC Name: 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea
• SMILES: CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(CN2CCOCC2)n(C)n1
• InChI: InChI=1S/C22H32FN5O4S/c1-14(2)18-10-16(23)11-19(15(3)4)21(18)24-22(29)26-33(30,31)20-12-17(27(5)25-20)13-28-6-8-32-9-7-28/h10-12,14-15H,6-9,13H2,1-5H3,(H2,24,26,29)
• InChIKey: DEEJNAKOPASCTE-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea?

The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea (CID 157149094) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea.

What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea?

The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(CN2CCOCC2)n(C)n1.

What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea?

The InChIKey is DEEJNAKOPASCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O4S/c1-14(2)18-10-16(23)11-19(15(3)4)21(18)24-22(29)26-33(30,31)20-12-17(27(5)25-20)13-28-6-8-32-9-7-28/h10-12,14-15H,6-9,13H2,1-5H3,(H2,24,26,29).

What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea?

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea has a molecular weight of 481.59 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 157149094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).