N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid

C31H31BrF5N3O6S — CID 146196162

About N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146196162) has the molecular formula C31H31BrF5N3O6S and a molecular weight of 748.57 g/mol. Its IUPAC name is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146196162
• Molecular Formula: C31H31BrF5N3O6S
• Molecular Weight: 748.57 g/mol
• Exact Mass: 747.10
• IUPAC Name: N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: NC1CC2CCC(C1)N2C(=O)C(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)c1ccc(Br)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H30BrF2N3O4S.C2HF3O2/c30-21-8-6-20(7-9-21)29(31,32)27(28(36)35-23-10-11-24(35)17-22(33)16-23)34-40(37,38)26-14-12-25(13-15-26)39-18-19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-9,12-15,22-24,27,34H,10-11,16-18,33H2;(H,6,7)
• InChIKey: GRJAFJIHLVJONP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146196162) is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid is NC1CC2CCC(C1)N2C(=O)C(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)c1ccc(Br)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is GRJAFJIHLVJONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrF2N3O4S.C2HF3O2/c30-21-8-6-20(7-9-21)29(31,32)27(28(36)35-23-10-11-24(35)17-22(33)16-23)34-40(37,38)26-14-12-25(13-15-26)39-18-19-4-2-1-3-5-19;3-2(4,5)1(6)7/h1-9,12-15,22-24,27,34H,10-11,16-18,33H2;(H,6,7).

What are the key properties of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 748.57 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-phenylmethoxybenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146196162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).