N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide

C22H30F3N3O6S — CID 163370373

About N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide

N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide (PubChem CID 163370373) has the molecular formula C22H30F3N3O6S and a molecular weight of 521.56 g/mol. Its IUPAC name is N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide
• PubChem CID: 163370373
• Molecular Formula: C22H30F3N3O6S
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide
• SMILES: CC1CC(NS(C)=O)C2COC3CCC(CC3)c3ccc(OC(F)(F)F)c(n3)OCCOC(=O)N12
• InChI: InChI=1S/C22H30F3N3O6S/c1-13-11-17(27-35(2)30)18-12-33-15-5-3-14(4-6-15)16-7-8-19(34-22(23,24)25)20(26-16)31-9-10-32-21(29)28(13)18/h7-8,13-15,17-18,27H,3-6,9-12H2,1-2H3
• InChIKey: AQTSAKZJHJDRSG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide?

The IUPAC name of N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide (CID 163370373) is N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide.

What is the SMILES notation for N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide?

The canonical SMILES for N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide is CC1CC(NS(C)=O)C2COC3CCC(CC3)c3ccc(OC(F)(F)F)c(n3)OCCOC(=O)N12.

What is the InChIKey of N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide?

The InChIKey is AQTSAKZJHJDRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O6S/c1-13-11-17(27-35(2)30)18-12-33-15-5-3-14(4-6-15)16-7-8-19(34-22(23,24)25)20(26-16)31-9-10-32-21(29)28(13)18/h7-8,13-15,17-18,27H,3-6,9-12H2,1-2H3.

What are the key properties of N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide?

N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide has a molecular weight of 521.56 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide is sourced from PubChem (CID 163370373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).