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

C22H30F3N3O6S — CID 165112078

IUPACN-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethyl)-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(ccc3C(F)(F)F)OCCOC(=O)N12
InChIInChI=1S/C22H30F3N3O6S/c1-13-11-17(27-35(2,30)31)18-12-34-15-5-3-14(4-6-15)20-16(22(23,24)25)7-8-19(26-20)32-9-10-33-21(29)28(13)18/h7-8,13-15,17-18,27H,3-6,9-12H2,1-2H3/t13-,14?,15?,17+,18+/m1/s1
InChIKeyUOKYVBAZTXFQHB-RAWHWACHSA-N
MW521.56 g/mol
LogP3.05
Rot. Bonds2

About N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethyl)-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-(trifluoromethyl)-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 165112078) has the molecular formula C22H30F3N3O6S and a molecular weight of 521.56 g/mol. Its IUPAC name is N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethyl)-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-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide
PubChem CID165112078
Molecular FormulaC22H30F3N3O6S
Molecular Weight521.56 g/mol
Exact Mass521.18
IUPAC NameN-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethyl)-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(ccc3C(F)(F)F)OCCOC(=O)N12
InChIInChI=1S/C22H30F3N3O6S/c1-13-11-17(27-35(2,30)31)18-12-34-15-5-3-14(4-6-15)20-16(22(23,24)25)7-8-19(26-20)32-9-10-33-21(29)28(13)18/h7-8,13-15,17-18,27H,3-6,9-12H2,1-2H3/t13-,14?,15?,17+,18+/m1/s1
InChIKeyUOKYVBAZTXFQHB-RAWHWACHSA-N
XLogP3.05
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethyl)-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-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide (CID 165112078) is N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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(ccc3C(F)(F)F)OCCOC(=O)N12.
What is the InChIKey of N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethyl)-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 UOKYVBAZTXFQHB-RAWHWACHSA-N. The full InChI is InChI=1S/C22H30F3N3O6S/c1-13-11-17(27-35(2,30)31)18-12-34-15-5-3-14(4-6-15)20-16(22(23,24)25)7-8-19(26-20)32-9-10-33-21(29)28(13)18/h7-8,13-15,17-18,27H,3-6,9-12H2,1-2H3/t13-,14?,15?,17+,18+/m1/s1.
What are the key properties of N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethyl)-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-(trifluoromethyl)-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 521.56 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13R,15S,16R)-13-methyl-11-oxo-3-(trifluoromethyl)-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 165112078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).