3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide

C26H37N3O5S — CID 59598005

About 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide

3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide (PubChem CID 59598005) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide
• PubChem CID: 59598005
• Molecular Formula: C26H37N3O5S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.25
• IUPAC Name: 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NCCOc2ccc3c(c2)CCN(C)CC3)c(C)c1
• InChI: InChI=1S/C26H37N3O5S/c1-19-16-24(33-5)17-20(2)26(19)35(31,32)29(4)14-10-25(30)27-11-15-34-23-7-6-21-8-12-28(3)13-9-22(21)18-23/h6-7,16-18H,8-15H2,1-5H3,(H,27,30)
• InChIKey: WTQQCZWRNLECCE-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide?

The IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide (CID 59598005) is 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide.

What is the SMILES notation for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide?

The canonical SMILES for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NCCOc2ccc3c(c2)CCN(C)CC3)c(C)c1.

What is the InChIKey of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide?

The InChIKey is WTQQCZWRNLECCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-19-16-24(33-5)17-20(2)26(19)35(31,32)29(4)14-10-25(30)27-11-15-34-23-7-6-21-8-12-28(3)13-9-22(21)18-23/h6-7,16-18H,8-15H2,1-5H3,(H,27,30).

What are the key properties of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide?

3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide has a molecular weight of 503.67 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide is sourced from PubChem (CID 59598005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).