N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide

C20H23N3O4S — CID 46282161

About N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide

N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide (PubChem CID 46282161) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
• PubChem CID: 46282161
• Molecular Formula: C20H23N3O4S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
• SMILES: CN(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2
• InChI: InChI=1S/C20H23N3O4S/c1-23(14-20(25)21-13-15-6-3-2-4-7-15)28(26,27)17-10-11-18-16(12-17)8-5-9-19(24)22-18/h2-4,6-7,10-12H,5,8-9,13-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: DVWRWOHMMLNWQF-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide?

The IUPAC name of N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide (CID 46282161) is N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide.

What is the SMILES notation for N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide?

The canonical SMILES for N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide is CN(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2.

What is the InChIKey of N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide?

The InChIKey is DVWRWOHMMLNWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-23(14-20(25)21-13-15-6-3-2-4-7-15)28(26,27)17-10-11-18-16(12-17)8-5-9-19(24)22-18/h2-4,6-7,10-12H,5,8-9,13-14H2,1H3,(H,21,25)(H,22,24).

What are the key properties of N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide?

N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide has a molecular weight of 401.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide is sourced from PubChem (CID 46282161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).