N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide

C22H19F2N5O3S — CID 118863469

IUPACN-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N5O3S/c1-3-33(31,32)27-14-7-15-16-11-28(2)22(30)20-19(16)12(8-25-20)10-29(21(15)26-9-14)18-5-4-13(23)6-17(18)24/h4-9,11,25,27H,3,10H2,1-2H3
InChIKeyDQYBUJCFNSRZJP-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.62
Rot. Bonds4

About N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide

N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide (PubChem CID 118863469) has the molecular formula C22H19F2N5O3S and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide
PubChem CID118863469
Molecular FormulaC22H19F2N5O3S
Molecular Weight471.49 g/mol
Exact Mass471.12
IUPAC NameN-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N5O3S/c1-3-33(31,32)27-14-7-15-16-11-28(2)22(30)20-19(16)12(8-25-20)10-29(21(15)26-9-14)18-5-4-13(23)6-17(18)24/h4-9,11,25,27H,3,10H2,1-2H3
InChIKeyDQYBUJCFNSRZJP-UHFFFAOYSA-N
XLogP3.62
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide?
The IUPAC name of N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide (CID 118863469) is N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide?
The canonical SMILES for N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ccc(F)cc1F.
What is the InChIKey of N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide?
The InChIKey is DQYBUJCFNSRZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3S/c1-3-33(31,32)27-14-7-15-16-11-28(2)22(30)20-19(16)12(8-25-20)10-29(21(15)26-9-14)18-5-4-13(23)6-17(18)24/h4-9,11,25,27H,3,10H2,1-2H3.
What are the key properties of N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide?
N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide has a molecular weight of 471.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2,4-difluorophenyl)-15-methyl-14-oxo-6,8,12,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-4-yl]ethanesulfonamide is sourced from PubChem (CID 118863469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).