3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide

C27H29N3O4S — CID 29283435

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

3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (PubChem CID 29283435) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
• PubChem CID: 29283435
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: 3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
• SMILES: Cc1cccc(COc2cccc(C(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)c2)c1
• InChI: InChI=1S/C27H29N3O4S/c1-20-8-5-9-21(16-20)19-34-24-12-6-10-22(17-24)27(31)29-23-11-7-13-25(18-23)35(32,33)30-26-14-3-2-4-15-28-26/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,28,30)(H,29,31)
• InChIKey: IFFCDDJKRAZLAY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (CID 29283435) is 3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.

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

The canonical SMILES for 3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is Cc1cccc(COc2cccc(C(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)c2)c1.

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

The InChIKey is IFFCDDJKRAZLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-20-8-5-9-21(16-20)19-34-24-12-6-10-22(17-24)27(31)29-23-11-7-13-25(18-23)35(32,33)30-26-14-3-2-4-15-28-26/h5-13,16-18H,2-4,14-15,19H2,1H3,(H,28,30)(H,29,31).

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

3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide has a molecular weight of 491.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 29283435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).