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

C21H31N3O6S — CID 167080973

IUPACN-(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)c3cccc(n3)OCCOC(=O)N12
InChIInChI=1S/C21H31N3O6S/c1-14-12-18(23-31(2,26)27)19-13-30-16-8-6-15(7-9-16)17-4-3-5-20(22-17)28-10-11-29-21(25)24(14)19/h3-5,14-16,18-19,23H,6-13H2,1-2H3
InChIKeyWVFXYDZOGYLDMS-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.03
Rot. Bonds2

About 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

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 (PubChem CID 167080973) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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 CID167080973
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC NameN-(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)c3cccc(n3)OCCOC(=O)N12
InChIInChI=1S/C21H31N3O6S/c1-14-12-18(23-31(2,26)27)19-13-30-16-8-6-15(7-9-16)17-4-3-5-20(22-17)28-10-11-29-21(25)24(14)19/h3-5,14-16,18-19,23H,6-13H2,1-2H3
InChIKeyWVFXYDZOGYLDMS-UHFFFAOYSA-N
XLogP2.03
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(NS(C)(=O)=O)C2COC3CCC(CC3)c3cccc(n3)OCCOC(=O)N12.
What is the InChIKey of 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?
The InChIKey is WVFXYDZOGYLDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-14-12-18(23-31(2,26)27)19-13-30-16-8-6-15(7-9-16)17-4-3-5-20(22-17)28-10-11-29-21(25)24(14)19/h3-5,14-16,18-19,23H,6-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 453.56 g/mol, XLogP of 2.03, 2 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-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 167080973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).