2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C28H39N3O4S — CID 155992430

About 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155992430) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155992430
• Molecular Formula: C28H39N3O4S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.27
• IUPAC Name: 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NS(=O)(=O)Cc3ccccc3)ccc21
• InChI: InChI=1S/C28H39N3O4S/c1-22(2)19-30-16-10-5-4-6-11-17-31(23(3)32)27-15-14-25(18-26(27)20-30)28(33)29-36(34,35)21-24-12-8-7-9-13-24/h7-9,12-15,18,22H,4-6,10-11,16-17,19-21H2,1-3H3,(H,29,33)
• InChIKey: BASLVSZVBGRKMM-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155992430) is 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NS(=O)(=O)Cc3ccccc3)ccc21.

What is the InChIKey of 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is BASLVSZVBGRKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-22(2)19-30-16-10-5-4-6-11-17-31(23(3)32)27-15-14-25(18-26(27)20-30)28(33)29-36(34,35)21-24-12-8-7-9-13-24/h7-9,12-15,18,22H,4-6,10-11,16-17,19-21H2,1-3H3,(H,29,33).

What are the key properties of 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 513.70 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-benzylsulfonyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155992430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).