N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide

C38H48F2N4O6S — CID 146196260

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

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide (PubChem CID 146196260) has the molecular formula C38H48F2N4O6S and a molecular weight of 726.89 g/mol. Its IUPAC name is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
• PubChem CID: 146196260
• Molecular Formula: C38H48F2N4O6S
• Molecular Weight: 726.89 g/mol
• Exact Mass: 726.33
• IUPAC Name: N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
• SMILES: CN([C@@H](C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(OCCN2CCOCC2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
• InChI: InChI=1S/C38H48F2N4O6S/c1-42(51(46,47)35-15-7-26-22-34(12-6-27(26)23-35)50-33-4-2-3-5-33)36(37(45)44-30-10-11-31(44)25-29(41)24-30)38(39,40)28-8-13-32(14-9-28)49-21-18-43-16-19-48-20-17-43/h6-9,12-15,22-23,29-31,33,36H,2-5,10-11,16-21,24-25,41H2,1H3/t29?,30?,31?,36-/m0/s1
• InChIKey: HWCMGUSRKMZEDU-YHATXJNUSA-N
• XLogP: 5.13
• TPSA: 114.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.89
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide?

The IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide (CID 146196260) is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide.

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

The canonical SMILES for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide is CN([C@@H](C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(OCCN2CCOCC2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.

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

The InChIKey is HWCMGUSRKMZEDU-YHATXJNUSA-N. The full InChI is InChI=1S/C38H48F2N4O6S/c1-42(51(46,47)35-15-7-26-22-34(12-6-27(26)23-35)50-33-4-2-3-5-33)36(37(45)44-30-10-11-31(44)25-29(41)24-30)38(39,40)28-8-13-32(14-9-28)49-21-18-43-16-19-48-20-17-43/h6-9,12-15,22-23,29-31,33,36H,2-5,10-11,16-21,24-25,41H2,1H3/t29?,30?,31?,36-/m0/s1.

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

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide has a molecular weight of 726.89 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide is sourced from PubChem (CID 146196260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).