(1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide

C25H30F2N2O3S — CID 170193822

About (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide

(1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide (PubChem CID 170193822) has the molecular formula C25H30F2N2O3S and a molecular weight of 476.59 g/mol. Its IUPAC name is (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
• PubChem CID: 170193822
• Molecular Formula: C25H30F2N2O3S
• Molecular Weight: 476.59 g/mol
• Exact Mass: 476.19
• IUPAC Name: (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
• SMILES: C[C@H](F)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(CC2CCO2)CC12CC2
• InChI: InChI=1S/C25H30F2N2O3S/c1-17(26)33(30,31)28-24-22(29(15-20-10-13-32-20)16-25(24)11-12-25)14-19-8-5-9-21(23(19)27)18-6-3-2-4-7-18/h2-9,17,20,22,24,28H,10-16H2,1H3/t17-,20?,22+,24-/m1/s1
• InChIKey: GPQQRCKUZBTKBC-IOBWEURWSA-N
• XLogP: 3.89
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.59
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide?

The IUPAC name of (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide (CID 170193822) is (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide.

What is the SMILES notation for (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide?

The canonical SMILES for (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide is C[C@H](F)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(CC2CCO2)CC12CC2.

What is the InChIKey of (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide?

The InChIKey is GPQQRCKUZBTKBC-IOBWEURWSA-N. The full InChI is InChI=1S/C25H30F2N2O3S/c1-17(26)33(30,31)28-24-22(29(15-20-10-13-32-20)16-25(24)11-12-25)14-19-8-5-9-21(23(19)27)18-6-3-2-4-7-18/h2-9,17,20,22,24,28H,10-16H2,1H3/t17-,20?,22+,24-/m1/s1.

What are the key properties of (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide?

(1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide has a molecular weight of 476.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide is sourced from PubChem (CID 170193822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).