2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C26H19F6N3O5S2 — CID 71768251

About 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 71768251) has the molecular formula C26H19F6N3O5S2 and a molecular weight of 631.58 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 71768251
• Molecular Formula: C26H19F6N3O5S2
• Molecular Weight: 631.58 g/mol
• Exact Mass: 631.07
• IUPAC Name: 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H18F3N3O3S2.C2HF3O2/c1-15-7-10-18(11-8-15)35(32,33)30-20-13-17(24(25,26)27)9-12-19(20)22(31)29-23-28-21(14-34-23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-14,30H,1H3,(H,28,29,31);(H,6,7)
• InChIKey: HKIHKOLKJLDQJP-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 125.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.58
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 71768251) is 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is HKIHKOLKJLDQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3S2.C2HF3O2/c1-15-7-10-18(11-8-15)35(32,33)30-20-13-17(24(25,26)27)9-12-19(20)22(31)29-23-28-21(14-34-23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-14,30H,1H3,(H,28,29,31);(H,6,7).

What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 631.58 g/mol, XLogP of 6.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71768251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).