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

C26H26F4N2O4S — CID 169036542

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

N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide (PubChem CID 169036542) has the molecular formula C26H26F4N2O4S and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide
• PubChem CID: 169036542
• Molecular Formula: C26H26F4N2O4S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.15
• IUPAC Name: N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide
• SMILES: O=C([C@H]1CCO1)N1CC2(CC2)[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cc(F)cc(-c2cc(F)cc(F)c2)c1F
• InChI: InChI=1S/C26H26F4N2O4S/c27-16-7-14(8-17(28)11-16)20-12-18(29)9-15(23(20)30)10-21-24(31-37(34,35)19-1-2-19)26(4-5-26)13-32(21)25(33)22-3-6-36-22/h7-9,11-12,19,21-22,24,31H,1-6,10,13H2/t21-,22+,24+/m0/s1
• InChIKey: RQLIPCURDSKPBD-WMTXJRDZSA-N
• XLogP: 3.68
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide (CID 169036542) is N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide.

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

The canonical SMILES for N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide is O=C([C@H]1CCO1)N1CC2(CC2)[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cc(F)cc(-c2cc(F)cc(F)c2)c1F.

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

The InChIKey is RQLIPCURDSKPBD-WMTXJRDZSA-N. The full InChI is InChI=1S/C26H26F4N2O4S/c27-16-7-14(8-17(28)11-16)20-12-18(29)9-15(23(20)30)10-21-24(31-37(34,35)19-1-2-19)26(4-5-26)13-32(21)25(33)22-3-6-36-22/h7-9,11-12,19,21-22,24,31H,1-6,10,13H2/t21-,22+,24+/m0/s1.

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

N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide has a molecular weight of 538.56 g/mol, XLogP of 3.68, 7 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-(3,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide is sourced from PubChem (CID 169036542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).