N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide

C36H38F2N2O4S — CID 160872493

About N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide

N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide (PubChem CID 160872493) has the molecular formula C36H38F2N2O4S and a molecular weight of 632.77 g/mol. Its IUPAC name is N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide
• PubChem CID: 160872493
• Molecular Formula: C36H38F2N2O4S
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.25
• IUPAC Name: N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide
• SMILES: CC1CC2CCC(C1)N2C(=O)C(NS(=O)(=O)c1ccc2cc(OC(C)C)ccc2c1)C(F)(F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C36H38F2N2O4S/c1-23(2)44-32-17-11-28-22-33(18-12-27(28)21-32)45(42,43)39-34(35(41)40-30-15-16-31(40)20-24(3)19-30)36(37,38)29-13-9-26(10-14-29)25-7-5-4-6-8-25/h4-14,17-18,21-24,30-31,34,39H,15-16,19-20H2,1-3H3
• InChIKey: HJQXRNLEHIAECS-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide?

The IUPAC name of N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide (CID 160872493) is N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide.

What is the SMILES notation for N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide?

The canonical SMILES for N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide is CC1CC2CCC(C1)N2C(=O)C(NS(=O)(=O)c1ccc2cc(OC(C)C)ccc2c1)C(F)(F)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide?

The InChIKey is HJQXRNLEHIAECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N2O4S/c1-23(2)44-32-17-11-28-22-33(18-12-27(28)21-32)45(42,43)39-34(35(41)40-30-15-16-31(40)20-24(3)19-30)36(37,38)29-13-9-26(10-14-29)25-7-5-4-6-8-25/h4-14,17-18,21-24,30-31,34,39H,15-16,19-20H2,1-3H3.

What are the key properties of N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide?

N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide has a molecular weight of 632.77 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 160872493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).