N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide

C22H30F3N3O7S — CID 165112068

IUPACN-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3nc(ccc3OC(F)(F)F)OCCOC(=O)N12
InChIInChI=1S/C22H30F3N3O7S/c1-13-11-16(27-36(2,30)31)17-12-34-15-5-3-14(4-6-15)20-18(35-22(23,24)25)7-8-19(26-20)32-9-10-33-21(29)28(13)17/h7-8,13-17,27H,3-6,9-12H2,1-2H3/t13-,14?,15?,16+,17+/m1/s1
InChIKeyJAHCKEHPNOYRCI-WXGPCXSOSA-N
MW537.56 g/mol
LogP2.93
Rot. Bonds3

About N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide

N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide (PubChem CID 165112068) has the molecular formula C22H30F3N3O7S and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide
PubChem CID165112068
Molecular FormulaC22H30F3N3O7S
Molecular Weight537.56 g/mol
Exact Mass537.18
IUPAC NameN-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3nc(ccc3OC(F)(F)F)OCCOC(=O)N12
InChIInChI=1S/C22H30F3N3O7S/c1-13-11-16(27-36(2,30)31)17-12-34-15-5-3-14(4-6-15)20-18(35-22(23,24)25)7-8-19(26-20)32-9-10-33-21(29)28(13)17/h7-8,13-17,27H,3-6,9-12H2,1-2H3/t13-,14?,15?,16+,17+/m1/s1
InChIKeyJAHCKEHPNOYRCI-WXGPCXSOSA-N
XLogP2.93
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide?
The IUPAC name of N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide (CID 165112068) is N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide.
What is the SMILES notation for N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide?
The canonical SMILES for N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide is C[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3nc(ccc3OC(F)(F)F)OCCOC(=O)N12.
What is the InChIKey of N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide?
The InChIKey is JAHCKEHPNOYRCI-WXGPCXSOSA-N. The full InChI is InChI=1S/C22H30F3N3O7S/c1-13-11-16(27-36(2,30)31)17-12-34-15-5-3-14(4-6-15)20-18(35-22(23,24)25)7-8-19(26-20)32-9-10-33-21(29)28(13)17/h7-8,13-17,27H,3-6,9-12H2,1-2H3/t13-,14?,15?,16+,17+/m1/s1.
What are the key properties of N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide?
N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide has a molecular weight of 537.56 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide is sourced from PubChem (CID 165112068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).