N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid

C28H32F3N3O7S — CID 66939641

About N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid

N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid (PubChem CID 66939641) has the molecular formula C28H32F3N3O7S and a molecular weight of 611.64 g/mol. Its IUPAC name is N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid.

Molecular Properties

• Compound Name: N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid
• PubChem CID: 66939641
• Molecular Formula: C28H32F3N3O7S
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.19
• IUPAC Name: N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccccc1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C24H28F3N3O3S.C4H4O4/c25-20-14-22(27)21(26)12-15(20)13-23(28)16-10-17-6-7-18(11-16)30(17)24(31)8-9-29-34(32,33)19-4-2-1-3-5-19;5-3(6)1-2-4(7)8/h1-5,12,14,16-18,23,29H,6-11,13,28H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16?,17?,18?,23-;/m1./s1
• InChIKey: APYWVQSRODKKFY-OHZXUZNBSA-N
• XLogP: 2.82
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid?

The IUPAC name of N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid (CID 66939641) is N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid.

What is the SMILES notation for N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid?

The canonical SMILES for N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccccc1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid?

The InChIKey is APYWVQSRODKKFY-OHZXUZNBSA-N. The full InChI is InChI=1S/C24H28F3N3O3S.C4H4O4/c25-20-14-22(27)21(26)12-15(20)13-23(28)16-10-17-6-7-18(11-16)30(17)24(31)8-9-29-34(32,33)19-4-2-1-3-5-19;5-3(6)1-2-4(7)8/h1-5,12,14,16-18,23,29H,6-11,13,28H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16?,17?,18?,23-;/m1./s1.

What are the key properties of N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid?

N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid has a molecular weight of 611.64 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 66939641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).