N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide

C22H23F4N3O4S — CID 169296454

About N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide

N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide (PubChem CID 169296454) has the molecular formula C22H23F4N3O4S and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide
• PubChem CID: 169296454
• Molecular Formula: C22H23F4N3O4S
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.13
• IUPAC Name: N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide
• SMILES: CN1CCOc2ccccc2-c2cccc(c2)C[C@H]2[C@@H](NS(=O)(=O)C(F)F)C(F)(F)CN2C1=O
• InChI: InChI=1S/C22H23F4N3O4S/c1-28-9-10-33-18-8-3-2-7-16(18)15-6-4-5-14(11-15)12-17-19(27-34(31,32)20(23)24)22(25,26)13-29(17)21(28)30/h2-8,11,17,19-20,27H,9-10,12-13H2,1H3/t17-,19+/m0/s1
• InChIKey: GMUBJIZHVQUBHZ-PKOBYXMFSA-N
• XLogP: 3.17
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide?

The IUPAC name of N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide (CID 169296454) is N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide.

What is the SMILES notation for N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide?

The canonical SMILES for N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide is CN1CCOc2ccccc2-c2cccc(c2)C[C@H]2[C@@H](NS(=O)(=O)C(F)F)C(F)(F)CN2C1=O.

What is the InChIKey of N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide?

The InChIKey is GMUBJIZHVQUBHZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H23F4N3O4S/c1-28-9-10-33-18-8-3-2-7-16(18)15-6-4-5-14(11-15)12-17-19(27-34(31,32)20(23)24)22(25,26)13-29(17)21(28)30/h2-8,11,17,19-20,27H,9-10,12-13H2,1H3/t17-,19+/m0/s1.

What are the key properties of N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide?

N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide has a molecular weight of 501.50 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 169296454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).