N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide

C35H56F2N12O2S — CID 173350252

IUPACN-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide
SMILESO=S(=O)(Nc1nc(F)nc(F)n1)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C35H56F2N12O2S/c36-33-46-34(37)48-35(47-33)49-52(50,51)23-15-7-14-22-24(23)32-44-30-21-13-6-5-12-20(21)28(42-30)40-26-17-9-2-1-8-16(17)25(38-26)39-27-18-10-3-4-11-19(18)29(41-27)43-31(22)45-32/h16-32,38-45H,1-15H2,(H,46,47,48,49)
InChIKeyDJRRNVYEZVPXBH-UHFFFAOYSA-N
MW746.98 g/mol
LogP1.49
Rot. Bonds3

About N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide

N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide (PubChem CID 173350252) has the molecular formula C35H56F2N12O2S and a molecular weight of 746.98 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide
PubChem CID173350252
Molecular FormulaC35H56F2N12O2S
Molecular Weight746.98 g/mol
Exact Mass746.43
IUPAC NameN-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide
SMILESO=S(=O)(Nc1nc(F)nc(F)n1)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C35H56F2N12O2S/c36-33-46-34(37)48-35(47-33)49-52(50,51)23-15-7-14-22-24(23)32-44-30-21-13-6-5-12-20(21)28(42-30)40-26-17-9-2-1-8-16(17)25(38-26)39-27-18-10-3-4-11-19(18)29(41-27)43-31(22)45-32/h16-32,38-45H,1-15H2,(H,46,47,48,49)
InChIKeyDJRRNVYEZVPXBH-UHFFFAOYSA-N
XLogP1.49
TPSA181.08 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 51.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide?
The IUPAC name of N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide (CID 173350252) is N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide.
What is the SMILES notation for N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide?
The canonical SMILES for N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide is O=S(=O)(Nc1nc(F)nc(F)n1)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide?
The InChIKey is DJRRNVYEZVPXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56F2N12O2S/c36-33-46-34(37)48-35(47-33)49-52(50,51)23-15-7-14-22-24(23)32-44-30-21-13-6-5-12-20(21)28(42-30)40-26-17-9-2-1-8-16(17)25(38-26)39-27-18-10-3-4-11-19(18)29(41-27)43-31(22)45-32/h16-32,38-45H,1-15H2,(H,46,47,48,49).
What are the key properties of N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide?
N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide has a molecular weight of 746.98 g/mol, XLogP of 1.49, 3 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3,5-triazin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-sulfonamide is sourced from PubChem (CID 173350252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).