N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide

C23H25F4N3O3S — CID 24799183

About N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide

N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide (PubChem CID 24799183) has the molecular formula C23H25F4N3O3S and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
• PubChem CID: 24799183
• Molecular Formula: C23H25F4N3O3S
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H25F4N3O3S/c24-15-1-5-18(6-2-15)34(32,33)29-12-23(31)30-16-3-4-17(30)8-14(7-16)22(28)10-13-9-20(26)21(27)11-19(13)25/h1-2,5-6,9,11,14,16-17,22,29H,3-4,7-8,10,12,28H2/t14?,16?,17?,22-/m1/s1
• InChIKey: QQMCTNDLJBEOLO-ARTKWRRPSA-N
• XLogP: 2.86
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide (CID 24799183) is N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CNS(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?

The InChIKey is QQMCTNDLJBEOLO-ARTKWRRPSA-N. The full InChI is InChI=1S/C23H25F4N3O3S/c24-15-1-5-18(6-2-15)34(32,33)29-12-23(31)30-16-3-4-17(30)8-14(7-16)22(28)10-13-9-20(26)21(27)11-19(13)25/h1-2,5-6,9,11,14,16-17,22,29H,3-4,7-8,10,12,28H2/t14?,16?,17?,22-/m1/s1.

What are the key properties of N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?

N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide has a molecular weight of 499.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 24799183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).