4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide

C22H22Cl3N5O3S — CID 1159887

About 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide

4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide (PubChem CID 1159887) has the molecular formula C22H22Cl3N5O3S and a molecular weight of 542.88 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide
• PubChem CID: 1159887
• Molecular Formula: C22H22Cl3N5O3S
• Molecular Weight: 542.88 g/mol
• Exact Mass: 541.05
• IUPAC Name: 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)N[C@@H](Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C22H22Cl3N5O3S/c1-13-4-6-16(7-5-13)19(31)29-20(22(23,24)25)28-17-8-10-18(11-9-17)34(32,33)30-21-26-14(2)12-15(3)27-21/h4-12,20,28H,1-3H3,(H,29,31)(H,26,27,30)/t20-/m1/s1
• InChIKey: VZHQCMZIPMCDBF-HXUWFJFHSA-N
• XLogP: 4.74
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.88
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide?

The IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide (CID 1159887) is 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide.

What is the SMILES notation for 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide?

The canonical SMILES for 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide is Cc1ccc(C(=O)N[C@@H](Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide?

The InChIKey is VZHQCMZIPMCDBF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22Cl3N5O3S/c1-13-4-6-16(7-5-13)19(31)29-20(22(23,24)25)28-17-8-10-18(11-9-17)34(32,33)30-21-26-14(2)12-15(3)27-21/h4-12,20,28H,1-3H3,(H,29,31)(H,26,27,30)/t20-/m1/s1.

What are the key properties of 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide?

4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide has a molecular weight of 542.88 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1R)-2,2,2-trichloro-1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]ethyl]benzamide is sourced from PubChem (CID 1159887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).