N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane

C30H40BBrCl2F6N6O10S4 — CID 163449885

About N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane

N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane (PubChem CID 163449885) has the molecular formula C30H40BBrCl2F6N6O10S4 and a molecular weight of 1048.56 g/mol. Its IUPAC name is N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane.

Molecular Properties

• Compound Name: N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane
• PubChem CID: 163449885
• Molecular Formula: C30H40BBrCl2F6N6O10S4
• Molecular Weight: 1048.56 g/mol
• Exact Mass: 1046.02
• IUPAC Name: N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane
• SMILES: C.C.CC1(C)OB(c2ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c23)OC1(C)C.CS(=O)(=O)N(c1nn(CC(F)(F)F)c2c(Br)ccc(Cl)c12)S(C)(=O)=O
• InChI: InChI=1S/C17H22BClF3N3O6S2.C11H10BrClF3N3O4S2.2CH4/c1-15(2)16(3,4)31-18(30-15)10-7-8-11(19)12-13(10)24(9-17(20,21)22)23-14(12)25(32(5,26)27)33(6,28)29;1-24(20,21)19(25(2,22)23)10-8-7(13)4-3-6(12)9(8)18(17-10)5-11(14,15)16;;/h7-8H,9H2,1-6H3;3-4H,5H2,1-2H3;2*1H4
• InChIKey: BFSDMGJXNIZETA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 197.14 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.56
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane?

The IUPAC name of N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane (CID 163449885) is N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane.

What is the SMILES notation for N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane?

The canonical SMILES for N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane is C.C.CC1(C)OB(c2ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c23)OC1(C)C.CS(=O)(=O)N(c1nn(CC(F)(F)F)c2c(Br)ccc(Cl)c12)S(C)(=O)=O.

What is the InChIKey of N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane?

The InChIKey is BFSDMGJXNIZETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BClF3N3O6S2.C11H10BrClF3N3O4S2.2CH4/c1-15(2)16(3,4)31-18(30-15)10-7-8-11(19)12-13(10)24(9-17(20,21)22)23-14(12)25(32(5,26)27)33(6,28)29;1-24(20,21)19(25(2,22)23)10-8-7(13)4-3-6(12)9(8)18(17-10)5-11(14,15)16;;/h7-8H,9H2,1-6H3;3-4H,5H2,1-2H3;2*1H4.

What are the key properties of N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane?

N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane has a molecular weight of 1048.56 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-bromo-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;N-[4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;methane is sourced from PubChem (CID 163449885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).