4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide

C29H34N2O4S — CID 125078810

About 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide

4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide (PubChem CID 125078810) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
• PubChem CID: 125078810
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
• SMILES: CCOc1ccccc1N(Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1)S(C)(=O)=O
• InChI: InChI=1S/C29H34N2O4S/c1-4-35-28-12-8-7-11-27(28)31(36(3,33)34)20-22-13-15-24(16-14-22)29(32)30-21(2)25-18-17-23-9-5-6-10-26(23)19-25/h7-8,11-19,21H,4-6,9-10,20H2,1-3H3,(H,30,32)/t21-/m1/s1
• InChIKey: DGGINYFSEGDBAE-OAQYLSRUSA-N
• XLogP: 5.42
• 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	506.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide?

The IUPAC name of 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide (CID 125078810) is 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide.

What is the SMILES notation for 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide?

The canonical SMILES for 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide is CCOc1ccccc1N(Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1)S(C)(=O)=O.

What is the InChIKey of 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide?

The InChIKey is DGGINYFSEGDBAE-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-4-35-28-12-8-7-11-27(28)31(36(3,33)34)20-22-13-15-24(16-14-22)29(32)30-21(2)25-18-17-23-9-5-6-10-26(23)19-25/h7-8,11-19,21H,4-6,9-10,20H2,1-3H3,(H,30,32)/t21-/m1/s1.

What are the key properties of 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide?

4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide has a molecular weight of 506.67 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide is sourced from PubChem (CID 125078810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).