4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide

C30H36N2O3S — CID 133191712

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

4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide (PubChem CID 133191712) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
• PubChem CID: 133191712
• Molecular Formula: C30H36N2O3S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.24
• IUPAC Name: 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
• SMILES: CCC(NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C30H36N2O3S/c1-5-28(27-18-17-24-11-6-7-12-26(24)19-27)31-30(33)25-15-13-23(14-16-25)20-32(36(4,34)35)29-21(2)9-8-10-22(29)3/h8-10,13-19,28H,5-7,11-12,20H2,1-4H3,(H,31,33)
• InChIKey: DEILHQKDISIXQN-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide (CID 133191712) is 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide.

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

The canonical SMILES for 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide is CCC(NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2.

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

The InChIKey is DEILHQKDISIXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-5-28(27-18-17-24-11-6-7-12-26(24)19-27)31-30(33)25-15-13-23(14-16-25)20-32(36(4,34)35)29-21(2)9-8-10-22(29)3/h8-10,13-19,28H,5-7,11-12,20H2,1-4H3,(H,31,33).

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

4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide has a molecular weight of 504.70 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide is sourced from PubChem (CID 133191712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).