4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide

C26H30N2O5S2 — CID 125081962

About 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 125081962) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
• PubChem CID: 125081962
• Molecular Formula: C26H30N2O5S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.16
• IUPAC Name: 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
• SMILES: Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)S(C)(=O)=O)c1
• InChI: InChI=1S/C26H30N2O5S2/c1-18-6-7-19(2)25(16-18)28(35(5,32)33)17-21-8-10-23(11-9-21)26(29)27-20(3)22-12-14-24(15-13-22)34(4,30)31/h6-16,20H,17H2,1-5H3,(H,27,29)/t20-/m1/s1
• InChIKey: JWFVJVLCGPOZHX-HXUWFJFHSA-N
• XLogP: 4.16
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide?

The IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide (CID 125081962) is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide?

The canonical SMILES for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide is Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)S(C)(=O)=O)c1.

What is the InChIKey of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide?

The InChIKey is JWFVJVLCGPOZHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-18-6-7-19(2)25(16-18)28(35(5,32)33)17-21-8-10-23(11-9-21)26(29)27-20(3)22-12-14-24(15-13-22)34(4,30)31/h6-16,20H,17H2,1-5H3,(H,27,29)/t20-/m1/s1.

What are the key properties of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide?

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 125081962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).