N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide

C22H22F4N2O4S — CID 170199859

About N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide

N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide (PubChem CID 170199859) has the molecular formula C22H22F4N2O4S and a molecular weight of 486.49 g/mol. Its IUPAC name is N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide
• PubChem CID: 170199859
• Molecular Formula: C22H22F4N2O4S
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.12
• IUPAC Name: N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide
• SMILES: O=C1CCOc2ccccc2-c2cccc(c2)CC2C(NS(=O)(=O)C(F)F)C(F)(F)CCN12
• InChI: InChI=1S/C22H22F4N2O4S/c23-21(24)33(30,31)27-20-17-13-14-4-3-5-15(12-14)16-6-1-2-7-18(16)32-11-8-19(29)28(17)10-9-22(20,25)26/h1-7,12,17,20-21,27H,8-11,13H2
• InChIKey: IDOONPAQGRKIOJ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide?

The IUPAC name of N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide (CID 170199859) is N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide.

What is the SMILES notation for N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide?

The canonical SMILES for N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide is O=C1CCOc2ccccc2-c2cccc(c2)CC2C(NS(=O)(=O)C(F)F)C(F)(F)CCN12.

What is the InChIKey of N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide?

The InChIKey is IDOONPAQGRKIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O4S/c23-21(24)33(30,31)27-20-17-13-14-4-3-5-15(12-14)16-6-1-2-7-18(16)32-11-8-19(29)28(17)10-9-22(20,25)26/h1-7,12,17,20-21,27H,8-11,13H2.

What are the key properties of N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide?

N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide has a molecular weight of 486.49 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(15,15-difluoro-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)-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 170199859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).