2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide

C20H21N3O3S — CID 18083676

About 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide

2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide (PubChem CID 18083676) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
• PubChem CID: 18083676
• Molecular Formula: C20H21N3O3S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.13
• IUPAC Name: 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
• SMILES: CS(=O)(=O)c1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCCCC1
• InChI: InChI=1S/C20H21N3O3S/c1-27(25,26)18-8-5-4-7-15(18)20(24)21-14-10-11-17-16(13-14)22-19-9-3-2-6-12-23(17)19/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,21,24)
• InChIKey: PJIRBZNRJUTPMS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?

The IUPAC name of 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide (CID 18083676) is 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide.

What is the SMILES notation for 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?

The canonical SMILES for 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide is CS(=O)(=O)c1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCCCC1.

What is the InChIKey of 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?

The InChIKey is PJIRBZNRJUTPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-27(25,26)18-8-5-4-7-15(18)20(24)21-14-10-11-17-16(13-14)22-19-9-3-2-6-12-23(17)19/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,21,24).

What are the key properties of 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?

2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide has a molecular weight of 383.47 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide is sourced from PubChem (CID 18083676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).