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

C21H26ClFN2O4S — CID 18461669

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

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea (PubChem CID 18461669) has the molecular formula C21H26ClFN2O4S and a molecular weight of 456.97 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea.

Molecular Properties

• Compound Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
• PubChem CID: 18461669
• Molecular Formula: C21H26ClFN2O4S
• Molecular Weight: 456.97 g/mol
• Exact Mass: 456.13
• IUPAC Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
• SMILES: CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc(F)c(C(C)O)c1
• InChI: InChI=1S/C21H26ClFN2O4S/c1-11(2)16-8-14(22)9-17(12(3)4)20(16)24-21(27)25-30(28,29)15-6-7-19(23)18(10-15)13(5)26/h6-13,26H,1-5H3,(H2,24,25,27)
• InChIKey: POCYDXOTUHVWGM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea?

The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea (CID 18461669) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea.

What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea?

The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc(F)c(C(C)O)c1.

What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea?

The InChIKey is POCYDXOTUHVWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O4S/c1-11(2)16-8-14(22)9-17(12(3)4)20(16)24-21(27)25-30(28,29)15-6-7-19(23)18(10-15)13(5)26/h6-13,26H,1-5H3,(H2,24,25,27).

What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea?

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea has a molecular weight of 456.97 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea is sourced from PubChem (CID 18461669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).