N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide

C24H29FN4O4S — CID 7051480

About N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide

N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide (PubChem CID 7051480) has the molecular formula C24H29FN4O4S and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide
• PubChem CID: 7051480
• Molecular Formula: C24H29FN4O4S
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.19
• IUPAC Name: N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide
• SMILES: CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)CC1
• InChI: InChI=1S/C24H29FN4O4S/c1-16(30)27-9-7-20(8-10-27)28-13-17-11-18(15-28)23-6-5-22(24(31)29(23)14-17)26-34(32,33)21-4-2-3-19(25)12-21/h2-6,12,17-18,20,26H,7-11,13-15H2,1H3/t17-,18+/m0/s1
• InChIKey: KULYYZCFARUJPC-ZWKOTPCHSA-N
• XLogP: 2.22
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide?

The IUPAC name of N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide (CID 7051480) is N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide.

What is the SMILES notation for N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide?

The canonical SMILES for N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide is CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)CC1.

What is the InChIKey of N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide?

The InChIKey is KULYYZCFARUJPC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H29FN4O4S/c1-16(30)27-9-7-20(8-10-27)28-13-17-11-18(15-28)23-6-5-22(24(31)29(23)14-17)26-34(32,33)21-4-2-3-19(25)12-21/h2-6,12,17-18,20,26H,7-11,13-15H2,1H3/t17-,18+/m0/s1.

What are the key properties of N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide?

N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide has a molecular weight of 488.59 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 7051480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).