2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

C26H32BrCl2F2N5O4S — CID 70136116

About 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 70136116) has the molecular formula C26H32BrCl2F2N5O4S and a molecular weight of 699.45 g/mol. Its IUPAC name is 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
• PubChem CID: 70136116
• Molecular Formula: C26H32BrCl2F2N5O4S
• Molecular Weight: 699.45 g/mol
• Exact Mass: 697.07
• IUPAC Name: 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
• SMILES: CC(C)(NC(=O)C(Br)C(C)(C)C)c1ccccc1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
• InChI: InChI=1S/C15H22BrNO.C11H10Cl2F2N4O3S/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h6-10,12H,1-5H3,(H,17,18);3-4,10,17H,1-2H3
• InChIKey: VLAZPIMIGWGHQL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 115.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.45
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The IUPAC name of 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 70136116) is 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is CC(C)(NC(=O)C(Br)C(C)(C)C)c1ccccc1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.

What is the InChIKey of 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The InChIKey is VLAZPIMIGWGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO.C11H10Cl2F2N4O3S/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h6-10,12H,1-5H3,(H,17,18);3-4,10,17H,1-2H3.

What are the key properties of 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 699.45 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 70136116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).