2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide

C24H28N4O4S — CID 74505511

About 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide

2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (PubChem CID 74505511) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
• PubChem CID: 74505511
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
• SMILES: CC(C)(C)CC(=O)N1CC2CC(C1)c1ccc(NS(=O)(=O)c3ccccc3C#N)c(=O)n1C2
• InChI: InChI=1S/C24H28N4O4S/c1-24(2,3)11-22(29)27-13-16-10-18(15-27)20-9-8-19(23(30)28(20)14-16)26-33(31,32)21-7-5-4-6-17(21)12-25/h4-9,16,18,26H,10-11,13-15H2,1-3H3
• InChIKey: WILZFZZKALYILB-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

The IUPAC name of 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (CID 74505511) is 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.

What is the SMILES notation for 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

The canonical SMILES for 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is CC(C)(C)CC(=O)N1CC2CC(C1)c1ccc(NS(=O)(=O)c3ccccc3C#N)c(=O)n1C2.

What is the InChIKey of 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

The InChIKey is WILZFZZKALYILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-24(2,3)11-22(29)27-13-16-10-18(15-27)20-9-8-19(23(30)28(20)14-16)26-33(31,32)21-7-5-4-6-17(21)12-25/h4-9,16,18,26H,10-11,13-15H2,1-3H3.

What are the key properties of 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide has a molecular weight of 468.58 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is sourced from PubChem (CID 74505511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).