N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide

C24H25F3N2O4S — CID 175949328

About N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide

N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide (PubChem CID 175949328) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide
• PubChem CID: 175949328
• Molecular Formula: C24H25F3N2O4S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.15
• IUPAC Name: N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@H]1C[C@@H]2C[C@@H]2N(C(=O)[C@H]2CCO2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
• InChI: InChI=1S/C24H25F3N2O4S/c1-34(31,32)28-19-9-15-11-20(15)29(24(30)22-5-6-33-22)21(19)10-13-3-2-4-18(23(13)27)14-7-16(25)12-17(26)8-14/h2-4,7-8,12,15,19-22,28H,5-6,9-11H2,1H3/t15-,19+,20+,21+,22-/m1/s1
• InChIKey: RSOCVXKVRWYTEM-NKSROYNMSA-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-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide?

The IUPAC name of N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide (CID 175949328) is N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide.

What is the SMILES notation for N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide?

The canonical SMILES for N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1C[C@@H]2C[C@@H]2N(C(=O)[C@H]2CCO2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.

What is the InChIKey of N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide?

The InChIKey is RSOCVXKVRWYTEM-NKSROYNMSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c1-34(31,32)28-19-9-15-11-20(15)29(24(30)22-5-6-33-22)21(19)10-13-3-2-4-18(23(13)27)14-7-16(25)12-17(26)8-14/h2-4,7-8,12,15,19-22,28H,5-6,9-11H2,1H3/t15-,19+,20+,21+,22-/m1/s1.

What are the key properties of N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide?

N-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-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-[(1S,3S,4S,6S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-oxetane-2-carbonyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide is sourced from PubChem (CID 175949328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).