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

C24H25F3N2O4S — CID 169036590

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

N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (PubChem CID 169036590) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
• PubChem CID: 169036590
• Molecular Formula: C24H25F3N2O4S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.15
• IUPAC Name: N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)C2CCO2)CC12CC2
• InChI: InChI=1S/C24H25F3N2O4S/c1-34(31,32)28-22-18(29(13-24(22)9-10-24)23(30)19-8-11-33-19)12-14-4-2-5-15(20(14)26)16-6-3-7-17(25)21(16)27/h2-7,18-19,22,28H,8-13H2,1H3/t18-,19?,22+/m0/s1
• InChIKey: QZBXXYAXQFEKHR-RAOLVUDRSA-N
• XLogP: 3.01
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (CID 169036590) is N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

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

The canonical SMILES for N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)C2CCO2)CC12CC2.

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

The InChIKey is QZBXXYAXQFEKHR-RAOLVUDRSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c1-34(31,32)28-22-18(29(13-24(22)9-10-24)23(30)19-8-11-33-19)12-14-4-2-5-15(20(14)26)16-6-3-7-17(25)21(16)27/h2-7,18-19,22,28H,8-13H2,1H3/t18-,19?,22+/m0/s1.

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

N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide has a molecular weight of 494.54 g/mol, XLogP of 3.01, 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-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 169036590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).