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

C23H29N3O4S — CID 3767258

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

N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (PubChem CID 3767258) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 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: N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
• PubChem CID: 3767258
• Molecular Formula: C23H29N3O4S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.19
• IUPAC Name: 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)c3ccccc3)c(=O)n1C2
• InChI: InChI=1S/C23H29N3O4S/c1-23(2,3)12-21(27)25-13-16-11-17(15-25)20-10-9-19(22(28)26(20)14-16)24-31(29,30)18-7-5-4-6-8-18/h4-10,16-17,24H,11-15H2,1-3H3
• InChIKey: ITOMRMZQFQIAML-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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 N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (CID 3767258) is 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 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 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)c3ccccc3)c(=O)n1C2.

What is the InChIKey of 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 ITOMRMZQFQIAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-23(2,3)12-21(27)25-13-16-11-17(15-25)20-10-9-19(22(28)26(20)14-16)24-31(29,30)18-7-5-4-6-8-18/h4-10,16-17,24H,11-15H2,1-3H3.

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

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 443.57 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 3767258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).