N-[8-(4-fluorophenyl)-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

C22H20FN5O3S — CID 118863274

IUPACN-[8-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C22H20FN5O3S/c1-3-32(30,31)26-15-8-17-18-12-27(2)22(29)20-19(18)13(9-24-20)11-28(21(17)25-10-15)16-6-4-14(23)5-7-16/h4-10,12,24,26H,3,11H2,1-2H3
InChIKeyRZEOJTOLECEXBG-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.48
Rot. Bonds4

About N-[8-(4-fluorophenyl)-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-(4-fluorophenyl)-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 118863274) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[8-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID118863274
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC NameN-[8-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C22H20FN5O3S/c1-3-32(30,31)26-15-8-17-18-12-27(2)22(29)20-19(18)13(9-24-20)11-28(21(17)25-10-15)16-6-4-14(23)5-7-16/h4-10,12,24,26H,3,11H2,1-2H3
InChIKeyRZEOJTOLECEXBG-UHFFFAOYSA-N
XLogP3.48
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[8-(4-fluorophenyl)-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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Related Compounds

8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863418
8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxylic acid
CID 142572767
8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 178028787
6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione
CID 178028635
4-[15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-8-yl]benzonitrile
CID 118863179
15-methyl-4-(methylsulfonylmethyl)-8-pyridin-2-yl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 78425807
N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
CID 178028822
8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one
CID 178028751
9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal
CID 178028744
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166177147
ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate
CID 118863197
8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
CID 166968354

Frequently Asked Questions

What is the IUPAC name of N-[8-(4-fluorophenyl)-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-(4-fluorophenyl)-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 118863274) is N-[8-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)cc1.
What is the InChIKey of N-[8-(4-fluorophenyl)-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 RZEOJTOLECEXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-3-32(30,31)26-15-8-17-18-12-27(2)22(29)20-19(18)13(9-24-20)11-28(21(17)25-10-15)16-6-4-14(23)5-7-16/h4-10,12,24,26H,3,11H2,1-2H3.
What are the key properties of N-[8-(4-fluorophenyl)-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-(4-fluorophenyl)-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 453.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(4-fluorophenyl)-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 118863274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).