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

C25H27F3N2O4S — CID 162749641

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

N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide (PubChem CID 162749641) has the molecular formula C25H27F3N2O4S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
• PubChem CID: 162749641
• Molecular Formula: C25H27F3N2O4S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2F)N(C(=O)[C@H]2CCO2)CC12CC2
• InChI: InChI=1S/C25H27F3N2O4S/c1-2-35(32,33)29-23-20(30(14-25(23)7-8-25)24(31)21-6-9-34-21)12-15-4-3-5-19(22(15)28)16-10-17(26)13-18(27)11-16/h3-5,10-11,13,20-21,23,29H,2,6-9,12,14H2,1H3/t20-,21+,23+/m0/s1
• InChIKey: DWBDZZXHVZLVMI-QZNHQXDQSA-N
• XLogP: 3.40
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	3.40
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-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide?

The IUPAC name of N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide (CID 162749641) is N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide.

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

The canonical SMILES for N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2F)N(C(=O)[C@H]2CCO2)CC12CC2.

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

The InChIKey is DWBDZZXHVZLVMI-QZNHQXDQSA-N. The full InChI is InChI=1S/C25H27F3N2O4S/c1-2-35(32,33)29-23-20(30(14-25(23)7-8-25)24(31)21-6-9-34-21)12-15-4-3-5-19(22(15)28)16-10-17(26)13-18(27)11-16/h3-5,10-11,13,20-21,23,29H,2,6-9,12,14H2,1H3/t20-,21+,23+/m0/s1.

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

N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide has a molecular weight of 508.56 g/mol, XLogP of 3.40, 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-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide is sourced from PubChem (CID 162749641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).