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

C33H39F2N3O4S — CID 158443919

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

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide (PubChem CID 158443919) has the molecular formula C33H39F2N3O4S and a molecular weight of 611.76 g/mol. Its IUPAC name is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
• PubChem CID: 158443919
• Molecular Formula: C33H39F2N3O4S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.26
• IUPAC Name: N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
• SMILES: Cc1ccc(C(F)(F)[C@@H](C(=O)N2C3CCC2CC(N)C3)N(C)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)cc1
• InChI: InChI=1S/C33H39F2N3O4S/c1-21-7-11-24(12-8-21)33(34,35)31(32(39)38-26-13-14-27(38)20-25(36)19-26)37(2)43(40,41)30-16-10-22-17-29(15-9-23(22)18-30)42-28-5-3-4-6-28/h7-12,15-18,25-28,31H,3-6,13-14,19-20,36H2,1-2H3/t25?,26?,27?,31-/m1/s1
• InChIKey: PVHRUKIYQHLOMC-XCEZVMPCSA-N
• XLogP: 5.73
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide?

The IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide (CID 158443919) is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide.

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

The canonical SMILES for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide is Cc1ccc(C(F)(F)[C@@H](C(=O)N2C3CCC2CC(N)C3)N(C)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)cc1.

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

The InChIKey is PVHRUKIYQHLOMC-XCEZVMPCSA-N. The full InChI is InChI=1S/C33H39F2N3O4S/c1-21-7-11-24(12-8-21)33(34,35)31(32(39)38-26-13-14-27(38)20-25(36)19-26)37(2)43(40,41)30-16-10-22-17-29(15-9-23(22)18-30)42-28-5-3-4-6-28/h7-12,15-18,25-28,31H,3-6,13-14,19-20,36H2,1-2H3/t25?,26?,27?,31-/m1/s1.

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

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide has a molecular weight of 611.76 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 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)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide is sourced from PubChem (CID 158443919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).