4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine

C42H28Cl4F8N6O9S2 — CID 160606909

About 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine

4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 160606909) has the molecular formula C42H28Cl4F8N6O9S2 and a molecular weight of 1118.65 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• PubChem CID: 160606909
• Molecular Formula: C42H28Cl4F8N6O9S2
• Molecular Weight: 1118.65 g/mol
• Exact Mass: 1116.00
• IUPAC Name: 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
• SMILES: Fc1cccc2c1OCCN2.O=C(O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCOc2c(F)cccc21
• InChI: InChI=1S/C21H13Cl2F4N3O4S.C13H7Cl2F3N2O4S.C8H8FNO/c22-11-8-16(29-35(32,33)12-4-5-14(23)13(9-12)21(25,26)27)18(28-10-11)20(31)30-6-7-34-19-15(24)2-1-3-17(19)30;14-6-3-10(11(12(21)22)19-5-6)20-25(23,24)7-1-2-9(15)8(4-7)13(16,17)18;9-6-2-1-3-7-8(6)11-5-4-10-7/h1-5,8-10,29H,6-7H2;1-5,20H,(H,21,22);1-3,10H,4-5H2
• InChIKey: REZJALRKCLKLOL-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 206.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.65
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?

The IUPAC name of 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine (CID 160606909) is 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

What is the SMILES notation for 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?

The canonical SMILES for 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine is Fc1cccc2c1OCCN2.O=C(O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCOc2c(F)cccc21.

What is the InChIKey of 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?

The InChIKey is REZJALRKCLKLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F4N3O4S.C13H7Cl2F3N2O4S.C8H8FNO/c22-11-8-16(29-35(32,33)12-4-5-14(23)13(9-12)21(25,26)27)18(28-10-11)20(31)30-6-7-34-19-15(24)2-1-3-17(19)30;14-6-3-10(11(12(21)22)19-5-6)20-25(23,24)7-1-2-9(15)8(4-7)13(16,17)18;9-6-2-1-3-7-8(6)11-5-4-10-7/h1-5,8-10,29H,6-7H2;1-5,20H,(H,21,22);1-3,10H,4-5H2.

What are the key properties of 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?

4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 1118.65 g/mol, XLogP of 10.92, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 160606909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).