4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

C22H15Cl2F4N3O6S — CID 91052259

About 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 91052259) has the molecular formula C22H15Cl2F4N3O6S and a molecular weight of 596.34 g/mol. Its IUPAC name is 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 91052259
• Molecular Formula: C22H15Cl2F4N3O6S
• Molecular Weight: 596.34 g/mol
• Exact Mass: 595.00
• IUPAC Name: 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COC(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1cc(Cl)cnc1C(O)c1c(F)ccc2[nH]c(=O)oc12
• InChI: InChI=1S/C22H15Cl2F4N3O6S/c1-36-20(31-38(34,35)10-2-3-13(24)12(7-10)22(26,27)28)11-6-9(23)8-29-17(11)18(32)16-14(25)4-5-15-19(16)37-21(33)30-15/h2-8,18,20,31-32H,1H3,(H,30,33)
• InChIKey: GOCAMALLXJVBTD-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 134.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.34
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 91052259) is 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is COC(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1cc(Cl)cnc1C(O)c1c(F)ccc2[nH]c(=O)oc12.

What is the InChIKey of 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is GOCAMALLXJVBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F4N3O6S/c1-36-20(31-38(34,35)10-2-3-13(24)12(7-10)22(26,27)28)11-6-9(23)8-29-17(11)18(32)16-14(25)4-5-15-19(16)37-21(33)30-15/h2-8,18,20,31-32H,1H3,(H,30,33).

What are the key properties of 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?

4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 596.34 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91052259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).