N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide

C21H12F4N4O4S — CID 137117676

IUPACN-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=c1[nH]c2cc(F)ccc2c2nn3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3c12
InChIInChI=1S/C21H12F4N4O4S/c22-11-1-6-15-16(9-11)26-20(30)18-17-10-12(7-8-29(17)27-19(15)18)28-34(31,32)14-4-2-13(3-5-14)33-21(23,24)25/h1-10,28H,(H,26,30)
InChIKeySNHYOOVNHABDJJ-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.17
Rot. Bonds4

About N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide

N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 137117676) has the molecular formula C21H12F4N4O4S and a molecular weight of 492.41 g/mol. Its IUPAC name is N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID137117676
Molecular FormulaC21H12F4N4O4S
Molecular Weight492.41 g/mol
Exact Mass492.05
IUPAC NameN-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=c1[nH]c2cc(F)ccc2c2nn3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3c12
InChIInChI=1S/C21H12F4N4O4S/c22-11-1-6-15-16(9-11)26-20(30)18-17-10-12(7-8-29(17)27-19(15)18)28-34(31,32)14-4-2-13(3-5-14)33-21(23,24)25/h1-10,28H,(H,26,30)
InChIKeySNHYOOVNHABDJJ-UHFFFAOYSA-N
XLogP4.17
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide (CID 137117676) is N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide is O=c1[nH]c2cc(F)ccc2c2nn3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3c12.
What is the InChIKey of N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SNHYOOVNHABDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N4O4S/c22-11-1-6-15-16(9-11)26-20(30)18-17-10-12(7-8-29(17)27-19(15)18)28-34(31,32)14-4-2-13(3-5-14)33-21(23,24)25/h1-10,28H,(H,26,30).
What are the key properties of N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 492.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-9-oxo-8,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-13-yl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 137117676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).