N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C31H33ClF5N3O6S — CID 135155513

About N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 135155513) has the molecular formula C31H33ClF5N3O6S and a molecular weight of 706.13 g/mol. Its IUPAC name is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 135155513
• Molecular Formula: C31H33ClF5N3O6S
• Molecular Weight: 706.13 g/mol
• Exact Mass: 705.17
• IUPAC Name: N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Oc1ccc2cc(S(=O)(=O)NC(C(=O)N3C4CCC3CC(N)C4)C(F)(F)c3ccc(Cl)cc3)ccc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H32ClF2N3O4S.C2HF3O2/c1-17(2)39-25-11-3-19-14-26(12-4-18(19)13-25)40(37,38)34-27(29(31,32)20-5-7-21(30)8-6-20)28(36)35-23-9-10-24(35)16-22(33)15-23;3-2(4,5)1(6)7/h3-8,11-14,17,22-24,27,34H,9-10,15-16,33H2,1-2H3;(H,6,7)
• InChIKey: RYODJEXLFHOTOV-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.13
LogP ≤ 5	5.83
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-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 135155513) is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;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-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc2cc(S(=O)(=O)NC(C(=O)N3C4CCC3CC(N)C4)C(F)(F)c3ccc(Cl)cc3)ccc2c1.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-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is RYODJEXLFHOTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N3O4S.C2HF3O2/c1-17(2)39-25-11-3-19-14-26(12-4-18(19)13-25)40(37,38)34-27(29(31,32)20-5-7-21(30)8-6-20)28(36)35-23-9-10-24(35)16-22(33)15-23;3-2(4,5)1(6)7/h3-8,11-14,17,22-24,27,34H,9-10,15-16,33H2,1-2H3;(H,6,7).

What are the key properties of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 706.13 g/mol, XLogP of 5.83, 8 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-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135155513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).