N-(3,5-difluoro-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)methanesulfonamide

C21H29F2N3O6S — CID 163370199

IUPACN-(3,5-difluoro-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)methanesulfonamide
SMILESCC1CC(NS(C)(=O)=O)C2COC3CCC(CC3)c3nc(c(F)cc3F)OCCOC(=O)N12
InChIInChI=1S/C21H29F2N3O6S/c1-12-9-17(25-33(2,28)29)18-11-32-14-5-3-13(4-6-14)19-15(22)10-16(23)20(24-19)30-7-8-31-21(27)26(12)18/h10,12-14,17-18,25H,3-9,11H2,1-2H3
InChIKeyAHDQPITWFVUJKR-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.31
Rot. Bonds2

About N-(3,5-difluoro-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)methanesulfonamide

N-(3,5-difluoro-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)methanesulfonamide (PubChem CID 163370199) has the molecular formula C21H29F2N3O6S and a molecular weight of 489.54 g/mol. Its IUPAC name is N-(3,5-difluoro-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)methanesulfonamide.

Molecular Properties

Compound NameN-(3,5-difluoro-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)methanesulfonamide
PubChem CID163370199
Molecular FormulaC21H29F2N3O6S
Molecular Weight489.54 g/mol
Exact Mass489.17
IUPAC NameN-(3,5-difluoro-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)methanesulfonamide
SMILESCC1CC(NS(C)(=O)=O)C2COC3CCC(CC3)c3nc(c(F)cc3F)OCCOC(=O)N12
InChIInChI=1S/C21H29F2N3O6S/c1-12-9-17(25-33(2,28)29)18-11-32-14-5-3-13(4-6-14)19-15(22)10-16(23)20(24-19)30-7-8-31-21(27)26(12)18/h10,12-14,17-18,25H,3-9,11H2,1-2H3
InChIKeyAHDQPITWFVUJKR-UHFFFAOYSA-N
XLogP2.31
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,5-difluoro-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)methanesulfonamide with MolForge

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Related Compounds

N-(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)methanesulfonamide
CID 167080973
N-(3,13-dimethyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl)methanesulfonamide
CID 167081030
N-(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 167081036
WO2022109117, Example 51
CID 165112061
WO2022109117, Example 96
CID 165112106
WO2022109117, Example 56
CID 165112066
WO2022109117, Example 57
CID 165112067
WO2022109117, Example 58
CID 165112068
WO2022109117, Example 68
CID 165112078
WO2022109117, Example 72
CID 165112082
WO2022109117, Example 73
CID 165112083
WO2022109117, Example 74
CID 165112084

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-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)methanesulfonamide?
The IUPAC name of N-(3,5-difluoro-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)methanesulfonamide (CID 163370199) is N-(3,5-difluoro-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)methanesulfonamide.
What is the SMILES notation for N-(3,5-difluoro-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)methanesulfonamide?
The canonical SMILES for N-(3,5-difluoro-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)methanesulfonamide is CC1CC(NS(C)(=O)=O)C2COC3CCC(CC3)c3nc(c(F)cc3F)OCCOC(=O)N12.
What is the InChIKey of N-(3,5-difluoro-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)methanesulfonamide?
The InChIKey is AHDQPITWFVUJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O6S/c1-12-9-17(25-33(2,28)29)18-11-32-14-5-3-13(4-6-14)19-15(22)10-16(23)20(24-19)30-7-8-31-21(27)26(12)18/h10,12-14,17-18,25H,3-9,11H2,1-2H3.
What are the key properties of N-(3,5-difluoro-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)methanesulfonamide?
N-(3,5-difluoro-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)methanesulfonamide has a molecular weight of 489.54 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-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)methanesulfonamide is sourced from PubChem (CID 163370199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).