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

C29H36N2O4S — CID 133186484

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

N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 133186484) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
• PubChem CID: 133186484
• Molecular Formula: C29H36N2O4S
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.24
• IUPAC Name: N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
• SMILES: COc1cc(C)c(C(C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1C(C)C
• InChI: InChI=1S/C29H36N2O4S/c1-19(2)26-17-27(21(4)16-28(26)35-6)22(5)30-29(32)24-13-11-23(12-14-24)18-31(36(7,33)34)25-10-8-9-20(3)15-25/h8-17,19,22H,18H2,1-7H3,(H,30,32)
• InChIKey: OAHUHTYFELEBGJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide (CID 133186484) is N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide.

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

The canonical SMILES for N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide is COc1cc(C)c(C(C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1C(C)C.

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

The InChIKey is OAHUHTYFELEBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-19(2)26-17-27(21(4)16-28(26)35-6)22(5)30-29(32)24-13-11-23(12-14-24)18-31(36(7,33)34)25-10-8-9-20(3)15-25/h8-17,19,22H,18H2,1-7H3,(H,30,32).

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

N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 508.68 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 133186484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).