4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide

C28H32Cl2N2O4S — CID 133217462

About 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide

4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide (PubChem CID 133217462) has the molecular formula C28H32Cl2N2O4S and a molecular weight of 563.55 g/mol. Its IUPAC name is 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide
• PubChem CID: 133217462
• Molecular Formula: C28H32Cl2N2O4S
• Molecular Weight: 563.55 g/mol
• Exact Mass: 562.15
• IUPAC Name: 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide
• SMILES: COc1cc(C)c(C(C)NC(=O)c2ccc(CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)cc2)cc1C(C)C
• InChI: InChI=1S/C28H32Cl2N2O4S/c1-17(2)25-15-26(18(3)11-27(25)36-5)19(4)31-28(33)21-9-7-20(8-10-21)16-32(37(6,34)35)24-13-22(29)12-23(30)14-24/h7-15,17,19H,16H2,1-6H3,(H,31,33)
• InChIKey: RXDKTAOWJNQNOT-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide?

The IUPAC name of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide (CID 133217462) is 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide?

The canonical SMILES for 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide is COc1cc(C)c(C(C)NC(=O)c2ccc(CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)cc2)cc1C(C)C.

What is the InChIKey of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide?

The InChIKey is RXDKTAOWJNQNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O4S/c1-17(2)25-15-26(18(3)11-27(25)36-5)19(4)31-28(33)21-9-7-20(8-10-21)16-32(37(6,34)35)24-13-22(29)12-23(30)14-24/h7-15,17,19H,16H2,1-6H3,(H,31,33).

What are the key properties of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide?

4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide has a molecular weight of 563.55 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 133217462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).