N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide

C33H32BrF2N3O4S — CID 135175635

About N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide (PubChem CID 135175635) has the molecular formula C33H32BrF2N3O4S and a molecular weight of 684.60 g/mol. Its IUPAC name is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide
• PubChem CID: 135175635
• Molecular Formula: C33H32BrF2N3O4S
• Molecular Weight: 684.60 g/mol
• Exact Mass: 683.13
• IUPAC Name: N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide
• SMILES: NC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccccc3)ccc2c1)C(F)(F)c1ccc(Br)cc1
• InChI: InChI=1S/C33H32BrF2N3O4S/c34-25-10-8-24(9-11-25)33(35,36)31(32(40)39-27-12-13-28(39)19-26(37)18-27)38-44(41,42)30-15-7-22-16-29(14-6-23(22)17-30)43-20-21-4-2-1-3-5-21/h1-11,14-17,26-28,31,38H,12-13,18-20,37H2/t26?,27?,28?,31-/m1/s1
• InChIKey: QSYOMVIDUHIQRR-MRNGWTOFSA-N
• XLogP: 6.10
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.60
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide?

The IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide (CID 135175635) is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide.

What is the SMILES notation for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide?

The canonical SMILES for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide is NC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccccc3)ccc2c1)C(F)(F)c1ccc(Br)cc1.

What is the InChIKey of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide?

The InChIKey is QSYOMVIDUHIQRR-MRNGWTOFSA-N. The full InChI is InChI=1S/C33H32BrF2N3O4S/c34-25-10-8-24(9-11-25)33(35,36)31(32(40)39-27-12-13-28(39)19-26(37)18-27)38-44(41,42)30-15-7-22-16-29(14-6-23(22)17-30)43-20-21-4-2-1-3-5-21/h1-11,14-17,26-28,31,38H,12-13,18-20,37H2/t26?,27?,28?,31-/m1/s1.

What are the key properties of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide?

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide has a molecular weight of 684.60 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-sulfonamide is sourced from PubChem (CID 135175635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).