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

C21H20N4O4S2 — CID 78441694

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

N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide (PubChem CID 78441694) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide
• PubChem CID: 78441694
• Molecular Formula: C21H20N4O4S2
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.09
• IUPAC Name: N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide
• SMILES: O=C(c1ccccn1)N1CC2CC(C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2
• InChI: InChI=1S/C21H20N4O4S2/c26-20(16-4-1-2-8-22-16)24-11-14-10-15(13-24)18-7-6-17(21(27)25(18)12-14)23-31(28,29)19-5-3-9-30-19/h1-9,14-15,23H,10-13H2
• InChIKey: MZFMGSNHHBUTFN-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide?

The IUPAC name of N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide (CID 78441694) is N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide is O=C(c1ccccn1)N1CC2CC(C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2.

What is the InChIKey of N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide?

The InChIKey is MZFMGSNHHBUTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c26-20(16-4-1-2-8-22-16)24-11-14-10-15(13-24)18-7-6-17(21(27)25(18)12-14)23-31(28,29)19-5-3-9-30-19/h1-9,14-15,23H,10-13H2.

What are the key properties of N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide?

N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide has a molecular weight of 456.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 78441694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).