N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

C24H23F3N6O3S — CID 155342855

About N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 155342855) has the molecular formula C24H23F3N6O3S and a molecular weight of 532.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 155342855
• Molecular Formula: C24H23F3N6O3S
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: COc1ccc(CN(C)S(=O)(=O)c2ccc(Nc3ncc(C(F)(F)F)cn3)c(-c3cn(C)cn3)c2)cc1
• InChI: InChI=1S/C24H23F3N6O3S/c1-32-14-22(30-15-32)20-10-19(37(34,35)33(2)13-16-4-6-18(36-3)7-5-16)8-9-21(20)31-23-28-11-17(12-29-23)24(25,26)27/h4-12,14-15H,13H2,1-3H3,(H,28,29,31)
• InChIKey: FRAOISNJQSXQNN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 155342855) is N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2ccc(Nc3ncc(C(F)(F)F)cn3)c(-c3cn(C)cn3)c2)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is FRAOISNJQSXQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3S/c1-32-14-22(30-15-32)20-10-19(37(34,35)33(2)13-16-4-6-18(36-3)7-5-16)8-9-21(20)31-23-28-11-17(12-29-23)24(25,26)27/h4-12,14-15H,13H2,1-3H3,(H,28,29,31).

What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?

N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 532.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155342855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).