1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide

C22H24F2N2O4S — CID 170199531

About 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide

1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide (PubChem CID 170199531) has the molecular formula C22H24F2N2O4S and a molecular weight of 450.51 g/mol. Its IUPAC name is 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide
• PubChem CID: 170199531
• Molecular Formula: C22H24F2N2O4S
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.14
• IUPAC Name: 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide
• SMILES: O=C1CCOc2ccccc2-c2cccc(c2)C[C@H]2[C@@H](NS(=O)(=O)C(F)F)CCCN12
• InChI: InChI=1S/C22H24F2N2O4S/c23-22(24)31(28,29)25-18-8-4-11-26-19(18)14-15-5-3-6-16(13-15)17-7-1-2-9-20(17)30-12-10-21(26)27/h1-3,5-7,9,13,18-19,22,25H,4,8,10-12,14H2/t18-,19-/m0/s1
• InChIKey: ACBVDGJINMKEBA-OALUTQOASA-N
• XLogP: 3.18
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide?

The IUPAC name of 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide (CID 170199531) is 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide.

What is the SMILES notation for 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide?

The canonical SMILES for 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide is O=C1CCOc2ccccc2-c2cccc(c2)C[C@H]2[C@@H](NS(=O)(=O)C(F)F)CCCN12.

What is the InChIKey of 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide?

The InChIKey is ACBVDGJINMKEBA-OALUTQOASA-N. The full InChI is InChI=1S/C22H24F2N2O4S/c23-22(24)31(28,29)25-18-8-4-11-26-19(18)14-15-5-3-6-16(13-15)17-7-1-2-9-20(17)30-12-10-21(26)27/h1-3,5-7,9,13,18-19,22,25H,4,8,10-12,14H2/t18-,19-/m0/s1.

What are the key properties of 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide?

1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide has a molecular weight of 450.51 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-N-[(16S,17S)-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide is sourced from PubChem (CID 170199531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).