2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide

C28H35N5O3S — CID 155780864

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide (PubChem CID 155780864) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide
• PubChem CID: 155780864
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide
• SMILES: Cn1ccnc1-c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C28H35N5O3S/c1-27(2,3)31-37(35,36)22-7-5-6-21(19-22)30-26(34)23-9-8-20(25-29-14-17-32(25)4)18-24(23)33-15-12-28(10-11-28)13-16-33/h5-9,14,17-19,31H,10-13,15-16H2,1-4H3,(H,30,34)
• InChIKey: ZDBPBEKQMLSHRU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide (CID 155780864) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide is Cn1ccnc1-c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide?

The InChIKey is ZDBPBEKQMLSHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-27(2,3)31-37(35,36)22-7-5-6-21(19-22)30-26(34)23-9-8-20(25-29-14-17-32(25)4)18-24(23)33-15-12-28(10-11-28)13-16-33/h5-9,14,17-19,31H,10-13,15-16H2,1-4H3,(H,30,34).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide has a molecular weight of 521.69 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide is sourced from PubChem (CID 155780864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).