2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C27H38N4O4S — CID 155995504

About 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995504) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995504
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc21
• InChI: InChI=1S/C27H38N4O4S/c1-20(2)27(33)31-17-7-5-3-4-6-15-29-19-23-18-22(10-13-25(23)31)26(32)30-16-14-21-8-11-24(12-9-21)36(28,34)35/h8-13,18,20,29H,3-7,14-17,19H2,1-2H3,(H,30,32)(H2,28,34,35)
• InChIKey: HLYRDLFQFTVGGU-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995504) is 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc21.

What is the InChIKey of 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is HLYRDLFQFTVGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-20(2)27(33)31-17-7-5-3-4-6-15-29-19-23-18-22(10-13-25(23)31)26(32)30-16-14-21-8-11-24(12-9-21)36(28,34)35/h8-13,18,20,29H,3-7,14-17,19H2,1-2H3,(H,30,32)(H2,28,34,35).

What are the key properties of 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).