6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide

C18H21F3N4O4S — CID 167519329

About 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide

6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide (PubChem CID 167519329) has the molecular formula C18H21F3N4O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide.

Molecular Properties

• Compound Name: 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide
• PubChem CID: 167519329
• Molecular Formula: C18H21F3N4O4S
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.12
• IUPAC Name: 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide
• SMILES: Cc1ccc(F)c(C(C)[C@H](NS(=O)(=O)N2CC3C(C2)C3(F)F)c2n[nH]c(=O)o2)c1C
• InChI: InChI=1S/C18H21F3N4O4S/c1-8-4-5-13(19)14(9(8)2)10(3)15(16-22-23-17(26)29-16)24-30(27,28)25-6-11-12(7-25)18(11,20)21/h4-5,10-12,15,24H,6-7H2,1-3H3,(H,23,26)/t10?,11?,12?,15-/m0/s1
• InChIKey: WVBQWAYWVXVDHD-DLZGIZMMSA-N
• XLogP: 1.99
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide?

The IUPAC name of 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide (CID 167519329) is 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide.

What is the SMILES notation for 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide?

The canonical SMILES for 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide is Cc1ccc(F)c(C(C)[C@H](NS(=O)(=O)N2CC3C(C2)C3(F)F)c2n[nH]c(=O)o2)c1C.

What is the InChIKey of 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide?

The InChIKey is WVBQWAYWVXVDHD-DLZGIZMMSA-N. The full InChI is InChI=1S/C18H21F3N4O4S/c1-8-4-5-13(19)14(9(8)2)10(3)15(16-22-23-17(26)29-16)24-30(27,28)25-6-11-12(7-25)18(11,20)21/h4-5,10-12,15,24H,6-7H2,1-3H3,(H,23,26)/t10?,11?,12?,15-/m0/s1.

What are the key properties of 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide?

6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide has a molecular weight of 446.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide is sourced from PubChem (CID 167519329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).