2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C23H30N4O3S — CID 27215703

About 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 27215703) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
• PubChem CID: 27215703
• Molecular Formula: C23H30N4O3S
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.20
• IUPAC Name: 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
• SMILES: Cc1ccccc1CN(C)CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
• InChI: InChI=1S/C23H30N4O3S/c1-18-9-5-6-10-19(18)16-27(2)17-23(28)25-20-11-8-12-21(15-20)31(29,30)26-22-13-4-3-7-14-24-22/h5-6,8-12,15H,3-4,7,13-14,16-17H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: AXVAWZCAHCDYLZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?

The IUPAC name of 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 27215703) is 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

What is the SMILES notation for 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?

The canonical SMILES for 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is Cc1ccccc1CN(C)CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.

What is the InChIKey of 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?

The InChIKey is AXVAWZCAHCDYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-18-9-5-6-10-19(18)16-27(2)17-23(28)25-20-11-8-12-21(15-20)31(29,30)26-22-13-4-3-7-14-24-22/h5-6,8-12,15H,3-4,7,13-14,16-17H2,1-2H3,(H,24,26)(H,25,28).

What are the key properties of 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?

2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 442.59 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 27215703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).