N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

C24H27FN2O4S — CID 162749652

About N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (PubChem CID 162749652) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
• PubChem CID: 162749652
• Molecular Formula: C24H27FN2O4S
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.17
• IUPAC Name: N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)[C@@H]2CCO2)CC12CC2
• InChI: InChI=1S/C24H27FN2O4S/c1-32(29,30)26-22-19(27(15-24(22)11-12-24)23(28)20-10-13-31-20)14-17-8-5-9-18(21(17)25)16-6-3-2-4-7-16/h2-9,19-20,22,26H,10-15H2,1H3/t19-,20-,22+/m0/s1
• InChIKey: UOJFPFOAQYLOOB-JAXLGGSGSA-N
• XLogP: 2.73
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

The IUPAC name of N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (CID 162749652) is N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

What is the SMILES notation for N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

The canonical SMILES for N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2F)N(C(=O)[C@@H]2CCO2)CC12CC2.

What is the InChIKey of N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

The InChIKey is UOJFPFOAQYLOOB-JAXLGGSGSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-32(29,30)26-22-19(27(15-24(22)11-12-24)23(28)20-10-13-31-20)14-17-8-5-9-18(21(17)25)16-6-3-2-4-7-16/h2-9,19-20,22,26H,10-15H2,1H3/t19-,20-,22+/m0/s1.

What are the key properties of N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide has a molecular weight of 458.56 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 162749652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).