N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide

C24H25F3N2O5S — CID 178179965

About N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide

N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide (PubChem CID 178179965) has the molecular formula C24H25F3N2O5S and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
• PubChem CID: 178179965
• Molecular Formula: C24H25F3N2O5S
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.14
• IUPAC Name: N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@@H]1[C@H]2C[C@H]2N(C(=O)C2(O)COC2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
• InChI: InChI=1S/C24H25F3N2O5S/c1-2-35(32,33)28-22-18-10-19(18)29(23(30)24(31)11-34-12-24)20(22)8-13-4-3-5-17(21(13)27)14-6-15(25)9-16(26)7-14/h3-7,9,18-20,22,28,31H,2,8,10-12H2,1H3/t18-,19+,20+,22+/m0/s1
• InChIKey: BSTOJYYQPVRQFZ-GPQLQYNLSA-N
• XLogP: 1.98
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide?

The IUPAC name of N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide (CID 178179965) is N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide.

What is the SMILES notation for N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide?

The canonical SMILES for N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H]2C[C@H]2N(C(=O)C2(O)COC2)[C@@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.

What is the InChIKey of N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide?

The InChIKey is BSTOJYYQPVRQFZ-GPQLQYNLSA-N. The full InChI is InChI=1S/C24H25F3N2O5S/c1-2-35(32,33)28-22-18-10-19(18)29(23(30)24(31)11-34-12-24)20(22)8-13-4-3-5-17(21(13)27)14-6-15(25)9-16(26)7-14/h3-7,9,18-20,22,28,31H,2,8,10-12H2,1H3/t18-,19+,20+,22+/m0/s1.

What are the key properties of N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide?

N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide has a molecular weight of 510.53 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide is sourced from PubChem (CID 178179965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).