N-[(13R,15S,16R)-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]methanesulfonamide

C22H30F3N3O7S — CID 165112082

IUPACN-[(13R,15S,16R)-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]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3ccc(OC(F)(F)F)c(n3)OCCOC(=O)N12
InChIInChI=1S/C22H30F3N3O7S/c1-13-11-17(27-36(2,30)31)18-12-34-15-5-3-14(4-6-15)16-7-8-19(35-22(23,24)25)20(26-16)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
InChIKeyOVMDQSCNNFGIIR-RAWHWACHSA-N
MW537.56 g/mol
LogP2.93
Rot. Bonds3

About N-[(13R,15S,16R)-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]methanesulfonamide

N-[(13R,15S,16R)-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]methanesulfonamide (PubChem CID 165112082) 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-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(13R,15S,16R)-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]methanesulfonamide
PubChem CID165112082
Molecular FormulaC22H30F3N3O7S
Molecular Weight537.56 g/mol
Exact Mass537.18
IUPAC NameN-[(13R,15S,16R)-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]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3ccc(OC(F)(F)F)c(n3)OCCOC(=O)N12
InChIInChI=1S/C22H30F3N3O7S/c1-13-11-17(27-36(2,30)31)18-12-34-15-5-3-14(4-6-15)16-7-8-19(35-22(23,24)25)20(26-16)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
InChIKeyOVMDQSCNNFGIIR-RAWHWACHSA-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-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide with MolForge

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Related Compounds

N-[(14R,16S,17R)-5-methoxy-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
CID 165112086
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
N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
CID 170655751
N-[(14R,16S)-4-(hydroxymethyl)-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
CID 170655740
N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide
CID 167081034
N-(4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)ethanesulfonamide
CID 167080997
N-[(13S,15S,16R)-13-(hydroxymethyl)-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 165112106
N-[13-[(dimethylamino)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 163370319
N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide
CID 167080926
N-[(5S)-13-cyclopropyl-9,12-dioxo-2,11-dioxa-8,13-diazatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide
CID 171598168
N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
CID 167117575
N-[(2S,8R,9S)-14-oxo-6,18-dioxa-13-azatetracyclo[17.3.1.12,5.08,13]tetracosa-1(23),19,21-trien-9-yl]methanesulfonamide
CID 170655711

Frequently Asked Questions

What is the IUPAC name of N-[(13R,15S,16R)-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]methanesulfonamide?
The IUPAC name of N-[(13R,15S,16R)-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]methanesulfonamide (CID 165112082) is N-[(13R,15S,16R)-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]methanesulfonamide.
What is the SMILES notation for N-[(13R,15S,16R)-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]methanesulfonamide?
The canonical SMILES for N-[(13R,15S,16R)-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]methanesulfonamide is C[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3ccc(OC(F)(F)F)c(n3)OCCOC(=O)N12.
What is the InChIKey of N-[(13R,15S,16R)-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]methanesulfonamide?
The InChIKey is OVMDQSCNNFGIIR-RAWHWACHSA-N. The full InChI is InChI=1S/C22H30F3N3O7S/c1-13-11-17(27-36(2,30)31)18-12-34-15-5-3-14(4-6-15)16-7-8-19(35-22(23,24)25)20(26-16)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-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide?
N-[(13R,15S,16R)-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]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-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide is sourced from PubChem (CID 165112082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).