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

C21H27N3O4S2 — CID 78441715

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

N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide (PubChem CID 78441715) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 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]thiophene-2-sulfonamide.

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]thiophene-2-sulfonamide
• PubChem CID: 78441715
• Molecular Formula: C21H27N3O4S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.14
• IUPAC Name: N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide
• SMILES: CC(C)(C)CC(=O)N1CC2CC(C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2
• InChI: InChI=1S/C21H27N3O4S2/c1-21(2,3)10-18(25)23-11-14-9-15(13-23)17-7-6-16(20(26)24(17)12-14)22-30(27,28)19-5-4-8-29-19/h4-8,14-15,22H,9-13H2,1-3H3
• InChIKey: CSLPWTPSZGUZLX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]thiophene-2-sulfonamide?

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]thiophene-2-sulfonamide (CID 78441715) is N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide.

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]thiophene-2-sulfonamide?

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]thiophene-2-sulfonamide is CC(C)(C)CC(=O)N1CC2CC(C1)c1ccc(NS(=O)(=O)c3cccs3)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]thiophene-2-sulfonamide?

The InChIKey is CSLPWTPSZGUZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-21(2,3)10-18(25)23-11-14-9-15(13-23)17-7-6-16(20(26)24(17)12-14)22-30(27,28)19-5-4-8-29-19/h4-8,14-15,22H,9-13H2,1-3H3.

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]thiophene-2-sulfonamide?

N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide has a molecular weight of 449.60 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]thiophene-2-sulfonamide is sourced from PubChem (CID 78441715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).